test/conditionanalyzer/01/01-ENCUT/900/try01/OUTCAR in vasputils-0.0.12 vs test/conditionanalyzer/01/01-ENCUT/900/try01/OUTCAR in vasputils-0.1.1
- old
+ new
@@ -1,1692 +1,1692 @@
- vasp.5.2.12 11Nov11 complex
-
- executed on LinuxIFC date 2012.10.03 20:35:12
- 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 20:35:12
+ 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] = [ 15.26, 38.25] = [ 65.17,409.70] Ry
- Optimized for a Real-space Cutoff 0.91 Angstroem
+ maximal supplied QI-value = 22.11
+ optimisation between [QCUT,QGAM] = [ 15.26, 38.25] = [ 65.17,409.70] Ry
+ Optimized for a Real-space Cutoff 0.91 Angstroem
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 0 10 15.256 8.730 0.38E-04 0.47E-04 0.37E-06
- 0 10 15.256 8.910 0.51E-04 0.67E-04 0.53E-06
- 1 10 15.256 2.513 0.24E-04 0.15E-04 0.59E-07
- 1 10 15.256 3.341 0.12E-03 0.54E-04 0.22E-06
- 2 9 15.256 3.683 0.34E-03 0.47E-03 0.28E-05
- PAW_PBE Mg_sv 12Apr2007 :
- energy of atom 1 EATOM=-1728.4457
- kinetic energy error for atom= 0.0106 (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 10 15.256 8.730 0.38E-04 0.47E-04 0.37E-06
+ 0 10 15.256 8.910 0.51E-04 0.67E-04 0.53E-06
+ 1 10 15.256 2.513 0.24E-04 0.15E-04 0.59E-07
+ 1 10 15.256 3.341 0.12E-03 0.54E-04 0.22E-06
+ 2 9 15.256 3.683 0.34E-03 0.47E-03 0.28E-05
+ PAW_PBE Mg_sv 12Apr2007 :
+ energy of atom 1 EATOM=-1728.4457
+ kinetic energy error for atom= 0.0106 (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 = 3.1868561728
- C/A-ratio = 1.6231858050
+ 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 = 3.1868561728
+ C/A-ratio = 1.6231858050
+
+ Lattice vectors:
+
+ A1 = ( 3.1868561728, 0.0000000000, 0.0000000000)
+ A2 = ( -1.5934280864, 2.7598984038, 0.0000000000)
+ A3 = ( 0.0000000000, 0.0000000000, 5.1728597021)
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
- A1 = ( 3.1868561728, 0.0000000000, 0.0000000000)
- A2 = ( -1.5934280864, 2.7598984038, 0.0000000000)
- A3 = ( 0.0000000000, 0.0000000000, 5.1728597021)
- 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 12 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.250000 0.000000 0.000000 6.000000
- 0.500000 0.000000 0.000000 3.000000
- 0.250000 0.250000 0.000000 6.000000
- 0.000000 0.000000 0.250000 2.000000
- 0.250000 0.000000 0.250000 12.000000
- 0.500000 0.000000 0.250000 6.000000
- 0.250000 0.250000 0.250000 12.000000
- 0.000000 0.000000 0.500000 1.000000
- 0.250000 0.000000 0.500000 6.000000
- 0.500000 0.000000 0.500000 3.000000
- 0.250000 0.250000 0.500000 6.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.078447 0.045292 0.000000 6.000000
- 0.156894 0.090583 0.000000 3.000000
- 0.078447 0.135875 0.000000 6.000000
- 0.000000 0.000000 0.048329 2.000000
- 0.078447 0.045292 0.048329 12.000000
- 0.156894 0.090583 0.048329 6.000000
- 0.078447 0.135875 0.048329 12.000000
- 0.000000 0.000000 0.096658 1.000000
- 0.078447 0.045292 0.096658 6.000000
- 0.156894 0.090583 0.096658 3.000000
- 0.078447 0.135875 0.096658 6.000000
-
+
+ Subroutine IBZKPT returns following result:
+ ===========================================
+
+ Found 12 irreducible k-points:
+
+ Following reciprocal coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.250000 0.000000 0.000000 6.000000
+ 0.500000 0.000000 0.000000 3.000000
+ 0.250000 0.250000 0.000000 6.000000
+ 0.000000 0.000000 0.250000 2.000000
+ 0.250000 0.000000 0.250000 12.000000
+ 0.500000 0.000000 0.250000 6.000000
+ 0.250000 0.250000 0.250000 12.000000
+ 0.000000 0.000000 0.500000 1.000000
+ 0.250000 0.000000 0.500000 6.000000
+ 0.500000 0.000000 0.500000 3.000000
+ 0.250000 0.250000 0.500000 6.000000
+
+ Following cartesian coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.078447 0.045292 0.000000 6.000000
+ 0.156894 0.090583 0.000000 3.000000
+ 0.078447 0.135875 0.000000 6.000000
+ 0.000000 0.000000 0.048329 2.000000
+ 0.078447 0.045292 0.048329 12.000000
+ 0.156894 0.090583 0.048329 6.000000
+ 0.078447 0.135875 0.048329 12.000000
+ 0.000000 0.000000 0.096658 1.000000
+ 0.078447 0.045292 0.096658 6.000000
+ 0.156894 0.090583 0.096658 3.000000
+ 0.078447 0.135875 0.096658 6.000000
+
--------------------------------------------------------------------------------------------------------
- Dimension of arrays:
- k-points NKPTS = 12 k-points in BZ NKDIM = 12 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 = 55296
- max r-space proj IRMAX = 3830 max aug-charges IRDMAX= 6147
- dimension x,y,z NGX = 32 NGY = 32 NGZ = 54
- dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 70
- support grid NGXF= 48 NGYF= 48 NGZF= 70
- ions per type = 2
- NGX,Y,Z is equivalent to a cutoff of 16.69, 16.69, 17.35 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 25.04, 25.04, 22.50 a.u.
+ Dimension of arrays:
+ k-points NKPTS = 12 k-points in BZ NKDIM = 12 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 = 55296
+ max r-space proj IRMAX = 3830 max aug-charges IRDMAX= 6147
+ dimension x,y,z NGX = 32 NGY = 32 NGZ = 54
+ dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 70
+ support grid NGXF= 48 NGYF= 48 NGZF= 70
+ ions per type = 2
+ NGX,Y,Z is equivalent to a cutoff of 16.69, 16.69, 17.35 a.u.
+ NGXF,Y,Z is equivalent to a cutoff of 25.04, 25.04, 22.50 a.u.
- I would recommend the setting:
- dimension x,y,z NGX = 31 NGY = 31 NGZ = 51
- SYSTEM = Untitled (VASP)
- POSCAR = Mg
+ I would recommend the setting:
+ dimension x,y,z NGX = 31 NGY = 31 NGZ = 51
+ 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 = 900.0 eV 66.15 Ry 8.13 a.u. 7.80 7.80 12.65*2*pi/ulx,y,z
- ENINI = 900.0 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 = 900.0 eV 66.15 Ry 8.13 a.u. 7.80 7.80 12.65*2*pi/ulx,y,z
+ ENINI = 900.0 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= -0.232E-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= -0.232E-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. = 22.75 153.52
- Fermi-wavevector in a.u.,A,eV,Ry = 1.244771 2.352276 21.081608 1.549454
- Thomas-Fermi vector in A = 2.379023
-
- 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. = 22.75 153.52
+ Fermi-wavevector in a.u.,A,eV,Ry = 1.244771 2.352276 21.081608 1.549454
+ Thomas-Fermi vector in A = 2.379023
+
+ 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
--------------------------------------------------------------------------------------------------------
- energy-cutoff : 900.00
- volume of cell : 45.50
- direct lattice vectors reciprocal lattice vectors
- 3.186856173 0.000000000 0.000000000 0.313788871 0.181166089 0.000000000
- -1.593428086 2.759898404 0.000000000 0.000000000 0.362332178 0.000000000
- 0.000000000 0.000000000 5.172859702 0.000000000 0.000000000 0.193316668
+ energy-cutoff : 900.00
+ volume of cell : 45.50
+ direct lattice vectors reciprocal lattice vectors
+ 3.186856173 0.000000000 0.000000000 0.313788871 0.181166089 0.000000000
+ -1.593428086 2.759898404 0.000000000 0.000000000 0.362332178 0.000000000
+ 0.000000000 0.000000000 5.172859702 0.000000000 0.000000000 0.193316668
- length of vectors
- 3.186856173 3.186856173 5.172859702 0.362332178 0.362332178 0.193316668
+ length of vectors
+ 3.186856173 3.186856173 5.172859702 0.362332178 0.362332178 0.193316668
-
- k-points in units of 2pi/SCALE and weight: Automatic mesh
- 0.00000000 0.00000000 0.00000000 0.016
- 0.07844722 0.04529152 0.00000000 0.094
- 0.15689444 0.09058304 0.00000000 0.047
- 0.07844722 0.13587457 0.00000000 0.094
- 0.00000000 0.00000000 0.04832917 0.031
- 0.07844722 0.04529152 0.04832917 0.188
- 0.15689444 0.09058304 0.04832917 0.094
- 0.07844722 0.13587457 0.04832917 0.188
- 0.00000000 0.00000000 0.09665833 0.016
- 0.07844722 0.04529152 0.09665833 0.094
- 0.15689444 0.09058304 0.09665833 0.047
- 0.07844722 0.13587457 0.09665833 0.094
-
- k-points in reciprocal lattice and weights: Automatic mesh
- 0.00000000 0.00000000 0.00000000 0.016
- 0.25000000 0.00000000 0.00000000 0.094
- 0.50000000 0.00000000 0.00000000 0.047
- 0.25000000 0.25000000 0.00000000 0.094
- 0.00000000 0.00000000 0.25000000 0.031
- 0.25000000 0.00000000 0.25000000 0.188
- 0.50000000 0.00000000 0.25000000 0.094
- 0.25000000 0.25000000 0.25000000 0.188
- 0.00000000 0.00000000 0.50000000 0.016
- 0.25000000 0.00000000 0.50000000 0.094
- 0.50000000 0.00000000 0.50000000 0.047
- 0.25000000 0.25000000 0.50000000 0.094
-
- position of ions in fractional coordinates (direct lattice)
- 0.33333334 0.66666669 0.25000000
- 0.66666663 0.33333331 0.75000000
-
- position of ions in cartesian coordinates (Angst):
- 0.00000000 1.83993233 1.29321493
- 1.59342799 0.91996608 3.87964478
-
+
+ k-points in units of 2pi/SCALE and weight: Automatic mesh
+ 0.00000000 0.00000000 0.00000000 0.016
+ 0.07844722 0.04529152 0.00000000 0.094
+ 0.15689444 0.09058304 0.00000000 0.047
+ 0.07844722 0.13587457 0.00000000 0.094
+ 0.00000000 0.00000000 0.04832917 0.031
+ 0.07844722 0.04529152 0.04832917 0.188
+ 0.15689444 0.09058304 0.04832917 0.094
+ 0.07844722 0.13587457 0.04832917 0.188
+ 0.00000000 0.00000000 0.09665833 0.016
+ 0.07844722 0.04529152 0.09665833 0.094
+ 0.15689444 0.09058304 0.09665833 0.047
+ 0.07844722 0.13587457 0.09665833 0.094
+
+ k-points in reciprocal lattice and weights: Automatic mesh
+ 0.00000000 0.00000000 0.00000000 0.016
+ 0.25000000 0.00000000 0.00000000 0.094
+ 0.50000000 0.00000000 0.00000000 0.047
+ 0.25000000 0.25000000 0.00000000 0.094
+ 0.00000000 0.00000000 0.25000000 0.031
+ 0.25000000 0.00000000 0.25000000 0.188
+ 0.50000000 0.00000000 0.25000000 0.094
+ 0.25000000 0.25000000 0.25000000 0.188
+ 0.00000000 0.00000000 0.50000000 0.016
+ 0.25000000 0.00000000 0.50000000 0.094
+ 0.50000000 0.00000000 0.50000000 0.047
+ 0.25000000 0.25000000 0.50000000 0.094
+
+ position of ions in fractional coordinates (direct lattice)
+ 0.33333334 0.66666669 0.25000000
+ 0.66666663 0.33333331 0.75000000
+
+ position of ions in cartesian coordinates (Angst):
+ 0.00000000 1.83993233 1.29321493
+ 1.59342799 0.91996608 3.87964478
+
--------------------------------------------------------------------------------------------------------
- k-point 1 : 0.00000.00000.0000 plane waves: 2803
- k-point 2 : 0.25000.00000.0000 plane waves: 2782
- k-point 3 : 0.50000.00000.0000 plane waves: 2786
- k-point 4 : 0.25000.25000.0000 plane waves: 2802
- k-point 5 : 0.00000.00000.2500 plane waves: 2791
- k-point 6 : 0.25000.00000.2500 plane waves: 2784
- k-point 7 : 0.50000.00000.2500 plane waves: 2786
- k-point 8 : 0.25000.25000.2500 plane waves: 2797
- k-point 9 : 0.00000.00000.5000 plane waves: 2810
- k-point 10 : 0.25000.00000.5000 plane waves: 2778
- k-point 11 : 0.50000.00000.5000 plane waves: 2800
- k-point 12 : 0.25000.25000.5000 plane waves: 2778
+ k-point 1 : 0.00000.00000.0000 plane waves: 2803
+ k-point 2 : 0.25000.00000.0000 plane waves: 2782
+ k-point 3 : 0.50000.00000.0000 plane waves: 2786
+ k-point 4 : 0.25000.25000.0000 plane waves: 2802
+ k-point 5 : 0.00000.00000.2500 plane waves: 2791
+ k-point 6 : 0.25000.00000.2500 plane waves: 2784
+ k-point 7 : 0.50000.00000.2500 plane waves: 2786
+ k-point 8 : 0.25000.25000.2500 plane waves: 2797
+ k-point 9 : 0.00000.00000.5000 plane waves: 2810
+ k-point 10 : 0.25000.00000.5000 plane waves: 2778
+ k-point 11 : 0.50000.00000.5000 plane waves: 2800
+ k-point 12 : 0.25000.25000.5000 plane waves: 2778
- maximum and minimum number of plane-waves per node : 2810 2778
+ maximum and minimum number of plane-waves per node : 2810 2778
- maximum number of plane-waves: 2810
- maximum index in each direction:
- IXMAX= 7 IYMAX= 7 IZMAX= 12
- IXMIN= -8 IYMIN= -8 IZMIN= -13
+ maximum number of plane-waves: 2810
+ maximum index in each direction:
+ IXMAX= 7 IYMAX= 7 IZMAX= 12
+ IXMIN= -8 IYMIN= -8 IZMIN= -13
- NGX is ok and might be reduce to 32
- NGY is ok and might be reduce to 32
- NGZ is ok and might be reduce to 52
+ NGX is ok and might be reduce to 32
+ NGY is ok and might be reduce to 32
+ NGZ is ok and might be reduce to 52
- 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 69870. kBytes
+ total amount of memory used by VASP on root node 69870. kBytes
========================================================================
- base : 30000. kBytes
- nonlr-proj: 957. kBytes
- fftplans : 6220. kBytes
- grid : 16326. kBytes
- one-center: 32. kBytes
- wavefun : 16335. kBytes
-
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 15 NGY = 15 NGZ = 25
- (NGX = 48 NGY = 48 NGZ = 70)
- gives a total of 5625 points
+ base : 30000. kBytes
+ nonlr-proj: 957. kBytes
+ fftplans : 6220. kBytes
+ grid : 16326. kBytes
+ one-center: 32. kBytes
+ wavefun : 16335. kBytes
+
+ Broyden mixing: mesh for mixing (old mesh)
+ NGX = 15 NGY = 15 NGZ = 25
+ (NGX = 48 NGY = 48 NGZ = 70)
+ gives a total of 5625 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 3630
- Maximum index for augmentation-charges 5828 (set IRDMAX)
+ Maximum index for non-local projection operator 3630
+ Maximum index for augmentation-charges 5828 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
- First call to EWALD: gamma= 0.496
- Maximum number of real-space cells 3x 3x 2
- Maximum number of reciprocal cells 3x 3x 4
+ First call to EWALD: gamma= 0.496
+ Maximum number of real-space cells 3x 3x 2
+ Maximum number of reciprocal cells 3x 3x 4
- FEWALD: cpu time 0.00: real time 0.00
+ FEWALD: cpu time 0.00: real time 0.00
----------------------------------------- Iteration 1( 1) ---------------------------------------
- POTLOK: cpu time 0.58: real time 0.57
- SETDIJ: cpu time 0.04: real time 0.04
- EDDAV: cpu time 42.93: real time 11.22
- DOS: cpu time 0.01: real time 0.00
- --------------------------------------------
- LOOP: cpu time 43.58: real time 11.84
+ POTLOK: cpu time 0.58: real time 0.57
+ SETDIJ: cpu time 0.04: real time 0.04
+ EDDAV: cpu time 42.93: real time 11.22
+ DOS: cpu time 0.01: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 43.58: real time 11.84
- eigenvalue-minimisations : 767
- total energy-change (2. order) : 0.2503035E+03 (-0.1807427E+04)
- number of electron 20.0000000 magnetization 2.0000000
- augmentation part 20.0000000 magnetization 2.0000000
+ eigenvalue-minimisations : 767
+ total energy-change (2. order) : 0.2503035E+03 (-0.1807427E+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 = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1239.54331847
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.33489681
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00838179
- eigenvalues EBANDS = -516.46574305
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = 250.30348158 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1239.54331847
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.33489681
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00838179
+ eigenvalues EBANDS = -516.46574305
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = 250.30348158 eV
- energy without entropy = 250.31186337 energy(sigma->0) = 250.30767247
+ energy without entropy = 250.31186337 energy(sigma->0) = 250.30767247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
- EDDAV: cpu time 45.91: real time 11.97
- DOS: cpu time 0.00: real time 0.00
- --------------------------------------------
- LOOP: cpu time 45.94: real time 11.98
+ EDDAV: cpu time 45.91: real time 11.97
+ DOS: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 45.94: real time 11.98
- eigenvalue-minimisations : 832
- total energy-change (2. order) :-0.2273836E+03 (-0.2242066E+03)
- number of electron 20.0000000 magnetization 2.0000000
- augmentation part 20.0000000 magnetization 2.0000000
+ eigenvalue-minimisations : 832
+ total energy-change (2. order) :-0.2273836E+03 (-0.2242066E+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 = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1239.54331847
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.33489681
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00197387
- eigenvalues EBANDS = -743.85577971
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = 22.91985283 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1239.54331847
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.33489681
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00197387
+ eigenvalues EBANDS = -743.85577971
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = 22.91985283 eV
- energy without entropy = 22.92182670 energy(sigma->0) = 22.92083977
+ energy without entropy = 22.92182670 energy(sigma->0) = 22.92083977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
- EDDAV: cpu time 68.56: real time 17.84
- DOS: cpu time 0.01: real time 0.00
- --------------------------------------------
- LOOP: cpu time 68.59: real time 17.85
+ EDDAV: cpu time 68.56: real time 17.84
+ DOS: cpu time 0.01: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 68.59: real time 17.85
- eigenvalue-minimisations : 1363
- total energy-change (2. order) :-0.2374186E+02 (-0.2353009E+02)
- number of electron 20.0000000 magnetization 2.0000000
- augmentation part 20.0000000 magnetization 2.0000000
+ eigenvalue-minimisations : 1363
+ total energy-change (2. order) :-0.2374186E+02 (-0.2353009E+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 = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1239.54331847
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.33489681
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00844614
- eigenvalues EBANDS = -767.59116256
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -0.82200229 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1239.54331847
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.33489681
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00844614
+ eigenvalues EBANDS = -767.59116256
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -0.82200229 eV
- energy without entropy = -0.81355615 energy(sigma->0) = -0.81777922
+ energy without entropy = -0.81355615 energy(sigma->0) = -0.81777922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
- EDDAV: cpu time 44.42: real time 11.59
- DOS: cpu time 0.01: real time 0.00
- --------------------------------------------
- LOOP: cpu time 44.44: real time 11.60
+ EDDAV: cpu time 44.42: real time 11.59
+ DOS: cpu time 0.01: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 44.44: real time 11.60
- eigenvalue-minimisations : 797
- total energy-change (2. order) :-0.1521501E+01 (-0.1511348E+01)
- number of electron 20.0000000 magnetization 2.0000000
- augmentation part 20.0000000 magnetization 2.0000000
+ eigenvalue-minimisations : 797
+ total energy-change (2. order) :-0.1521501E+01 (-0.1511348E+01)
+ 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 = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1239.54331847
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.33489681
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00932927
- eigenvalues EBANDS = -769.11178009
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -2.34350295 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1239.54331847
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.33489681
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00932927
+ eigenvalues EBANDS = -769.11178009
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -2.34350295 eV
- energy without entropy = -2.33417368 energy(sigma->0) = -2.33883831
+ energy without entropy = -2.33417368 energy(sigma->0) = -2.33883831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
- EDDAV: cpu time 59.76: real time 15.66
- DOS: cpu time 0.00: real time 0.00
- CHARGE: cpu time 1.46: real time 1.13
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 61.26: real time 16.80
+ EDDAV: cpu time 59.76: real time 15.66
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 1.46: real time 1.13
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 61.26: real time 16.80
- eigenvalue-minimisations : 1115
- total energy-change (2. order) :-0.8672599E-01 (-0.8671425E-01)
- number of electron 19.9999973 magnetization 0.2536131
- augmentation part 7.1993067 magnetization 0.0491251
+ eigenvalue-minimisations : 1115
+ total energy-change (2. order) :-0.8672599E-01 (-0.8671425E-01)
+ number of electron 19.9999973 magnetization 0.2536131
+ augmentation part 7.1993067 magnetization 0.0491251
- Broyden mixing:
- rms(total) = 0.14342E+01 rms(broyden)= 0.14342E+01
- rms(prec ) = 0.14660E+01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.14342E+01 rms(broyden)= 0.14342E+01
+ rms(prec ) = 0.14660E+01
+ weight for this iteration 100.00
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1239.54331847
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.33489681
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00928672
- eigenvalues EBANDS = -769.19854863
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -2.43022893 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1239.54331847
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.33489681
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00928672
+ eigenvalues EBANDS = -769.19854863
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -2.43022893 eV
- energy without entropy = -2.42094222 energy(sigma->0) = -2.42558558
+ energy without entropy = -2.42094222 energy(sigma->0) = -2.42558558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
- POTLOK: cpu time 0.40: real time 0.40
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 53.61: real time 14.08
- DOS: cpu time 0.01: real time 0.00
- CHARGE: cpu time 1.31: real time 1.13
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 55.36: real time 15.65
+ POTLOK: cpu time 0.40: real time 0.40
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 53.61: real time 14.08
+ DOS: cpu time 0.01: real time 0.00
+ CHARGE: cpu time 1.31: real time 1.13
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 55.36: real time 15.65
- eigenvalue-minimisations : 979
- total energy-change (2. order) :-0.5373993E+00 (-0.4156452E-01)
- number of electron 19.9999973 magnetization 0.2272483
- augmentation part 7.1874117 magnetization -0.0236897
+ eigenvalue-minimisations : 979
+ total energy-change (2. order) :-0.5373993E+00 (-0.4156452E-01)
+ number of electron 19.9999973 magnetization 0.2272483
+ augmentation part 7.1874117 magnetization -0.0236897
- Broyden mixing:
- rms(total) = 0.63191E+00 rms(broyden)= 0.63191E+00
- rms(prec ) = 0.65629E+00
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.63191E+00 rms(broyden)= 0.63191E+00
+ rms(prec ) = 0.65629E+00
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 0.7013
- 0.7013
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7013
+ 0.7013
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1228.70493103
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.74951429
- PAW double counting = 2319.22512844 -2504.15216550
- entropy T*S EENTRO = -0.00757347
- eigenvalues EBANDS = -772.95155778
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -2.96762823 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1228.70493103
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.74951429
+ PAW double counting = 2319.22512844 -2504.15216550
+ entropy T*S EENTRO = -0.00757347
+ eigenvalues EBANDS = -772.95155778
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -2.96762823 eV
- energy without entropy = -2.96005476 energy(sigma->0) = -2.96384149
+ energy without entropy = -2.96005476 energy(sigma->0) = -2.96384149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
- POTLOK: cpu time 0.40: real time 0.40
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 44.54: real time 11.65
- DOS: cpu time 0.01: real time 0.00
- CHARGE: cpu time 1.25: real time 1.14
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 46.24: real time 13.24
+ POTLOK: cpu time 0.40: real time 0.40
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 44.54: real time 11.65
+ DOS: cpu time 0.01: real time 0.00
+ CHARGE: cpu time 1.25: real time 1.14
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 46.24: real time 13.24
- eigenvalue-minimisations : 762
- total energy-change (2. order) :-0.1809777E+00 (-0.8404486E-02)
- number of electron 19.9999973 magnetization -0.0373481
- augmentation part 7.1952106 magnetization -0.1089456
+ eigenvalue-minimisations : 762
+ total energy-change (2. order) :-0.1809777E+00 (-0.8404486E-02)
+ number of electron 19.9999973 magnetization -0.0373481
+ augmentation part 7.1952106 magnetization -0.1089456
- Broyden mixing:
- rms(total) = 0.16491E+00 rms(broyden)= 0.16491E+00
- rms(prec ) = 0.21230E+00
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.16491E+00 rms(broyden)= 0.16491E+00
+ rms(prec ) = 0.21230E+00
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.0118
- 1.3412 0.6824
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.0118
+ 1.3412 0.6824
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1224.16385598
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.47326649
- PAW double counting = 2294.81260026 -2482.75524542
- entropy T*S EENTRO = -0.00733233
- eigenvalues EBANDS = -774.38199576
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -3.14860591 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1224.16385598
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.47326649
+ PAW double counting = 2294.81260026 -2482.75524542
+ entropy T*S EENTRO = -0.00733233
+ eigenvalues EBANDS = -774.38199576
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -3.14860591 eV
- energy without entropy = -3.14127358 energy(sigma->0) = -3.14493974
+ energy without entropy = -3.14127358 energy(sigma->0) = -3.14493974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
- POTLOK: cpu time 0.40: real time 0.40
- SETDIJ: cpu time 0.02: real time 0.03
- EDDAV: cpu time 46.59: real time 12.20
- DOS: cpu time 0.01: real time 0.00
- CHARGE: cpu time 1.23: real time 1.08
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 48.26: real time 13.74
+ POTLOK: cpu time 0.40: real time 0.40
+ SETDIJ: cpu time 0.02: real time 0.03
+ EDDAV: cpu time 46.59: real time 12.20
+ DOS: cpu time 0.01: real time 0.00
+ CHARGE: cpu time 1.23: real time 1.08
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 48.26: real time 13.74
- eigenvalue-minimisations : 804
- total energy-change (2. order) : 0.1517210E-02 (-0.3865980E-02)
- number of electron 19.9999973 magnetization -0.0695045
- augmentation part 7.1926052 magnetization -0.0331639
+ eigenvalue-minimisations : 804
+ total energy-change (2. order) : 0.1517210E-02 (-0.3865980E-02)
+ number of electron 19.9999973 magnetization -0.0695045
+ augmentation part 7.1926052 magnetization -0.0331639
- Broyden mixing:
- rms(total) = 0.62861E-01 rms(broyden)= 0.62860E-01
- rms(prec ) = 0.72009E-01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.62861E-01 rms(broyden)= 0.62860E-01
+ rms(prec ) = 0.72009E-01
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.1462
- 2.0651 0.7363 0.6374
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.1462
+ 2.0651 0.7363 0.6374
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1215.00330187
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.13833538
- PAW double counting = 2246.87857368 -2440.83619098
- entropy T*S EENTRO = -0.00439029
- eigenvalues EBANDS = -777.19407144
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -3.14708870 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1215.00330187
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.13833538
+ PAW double counting = 2246.87857368 -2440.83619098
+ entropy T*S EENTRO = -0.00439029
+ eigenvalues EBANDS = -777.19407144
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -3.14708870 eV
- energy without entropy = -3.14269841 energy(sigma->0) = -3.14489355
+ energy without entropy = -3.14269841 energy(sigma->0) = -3.14489355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
- POTLOK: cpu time 0.40: real time 0.40
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 54.92: real time 14.32
- DOS: cpu time 0.00: real time 0.00
- CHARGE: cpu time 1.13: real time 1.13
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 56.50: real time 15.90
+ POTLOK: cpu time 0.40: real time 0.40
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 54.92: real time 14.32
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 1.13: real time 1.13
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 56.50: real time 15.90
- eigenvalue-minimisations : 971
- total energy-change (2. order) :-0.4928511E-02 (-0.2340337E-03)
- number of electron 19.9999973 magnetization -0.0164047
- augmentation part 7.1882559 magnetization 0.0016473
+ eigenvalue-minimisations : 971
+ total energy-change (2. order) :-0.4928511E-02 (-0.2340337E-03)
+ number of electron 19.9999973 magnetization -0.0164047
+ augmentation part 7.1882559 magnetization 0.0016473
- Broyden mixing:
- rms(total) = 0.12593E-01 rms(broyden)= 0.12591E-01
- rms(prec ) = 0.17474E-01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.12593E-01 rms(broyden)= 0.12591E-01
+ rms(prec ) = 0.17474E-01
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.1777
- 2.2971 1.0405 0.6696 0.7037
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.1777
+ 2.2971 1.0405 0.6696 0.7037
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1212.75501434
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.05952266
- PAW double counting = 2236.51033453 -2431.86662230
- entropy T*S EENTRO = -0.00433181
- eigenvalues EBANDS = -777.96986278
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -3.15201721 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1212.75501434
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.05952266
+ PAW double counting = 2236.51033453 -2431.86662230
+ entropy T*S EENTRO = -0.00433181
+ eigenvalues EBANDS = -777.96986278
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -3.15201721 eV
- energy without entropy = -3.14768540 energy(sigma->0) = -3.14985131
+ energy without entropy = -3.14768540 energy(sigma->0) = -3.14985131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
- POTLOK: cpu time 0.40: real time 0.40
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 48.75: real time 12.79
- DOS: cpu time 0.00: real time 0.00
- CHARGE: cpu time 1.24: real time 1.13
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 50.44: real time 14.36
+ POTLOK: cpu time 0.40: real time 0.40
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 48.75: real time 12.79
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 1.24: real time 1.13
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 50.44: real time 14.36
- eigenvalue-minimisations : 845
- total energy-change (2. order) :-0.7032943E-03 (-0.1558561E-03)
- number of electron 19.9999973 magnetization 0.0101567
- augmentation part 7.1872446 magnetization 0.0144005
+ eigenvalue-minimisations : 845
+ total energy-change (2. order) :-0.7032943E-03 (-0.1558561E-03)
+ number of electron 19.9999973 magnetization 0.0101567
+ augmentation part 7.1872446 magnetization 0.0144005
- Broyden mixing:
- rms(total) = 0.46260E-02 rms(broyden)= 0.46259E-02
- rms(prec ) = 0.81945E-02
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.46260E-02 rms(broyden)= 0.46259E-02
+ rms(prec ) = 0.81945E-02
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.2178
- 2.3235 1.5038 0.8838 0.7049 0.6728
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.2178
+ 2.3235 1.5038 0.8838 0.7049 0.6728
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1212.42074939
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.05210998
- PAW double counting = 2236.33905477 -2431.81596052
- entropy T*S EENTRO = -0.00442009
- eigenvalues EBANDS = -778.17671208
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -3.15272050 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1212.42074939
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.05210998
+ PAW double counting = 2236.33905477 -2431.81596052
+ entropy T*S EENTRO = -0.00442009
+ eigenvalues EBANDS = -778.17671208
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -3.15272050 eV
- energy without entropy = -3.14830042 energy(sigma->0) = -3.15051046
+ energy without entropy = -3.14830042 energy(sigma->0) = -3.15051046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
- POTLOK: cpu time 0.40: real time 0.40
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 51.66: real time 13.63
- DOS: cpu time 0.01: real time 0.00
- CHARGE: cpu time 1.26: real time 1.13
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 53.36: real time 15.21
+ POTLOK: cpu time 0.40: real time 0.40
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 51.66: real time 13.63
+ DOS: cpu time 0.01: real time 0.00
+ CHARGE: cpu time 1.26: real time 1.13
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 53.36: real time 15.21
- eigenvalue-minimisations : 916
- total energy-change (2. order) : 0.1569256E-04 (-0.1319902E-04)
- number of electron 19.9999973 magnetization 0.0042103
- augmentation part 7.1865908 magnetization 0.0009166
+ eigenvalue-minimisations : 916
+ total energy-change (2. order) : 0.1569256E-04 (-0.1319902E-04)
+ number of electron 19.9999973 magnetization 0.0042103
+ augmentation part 7.1865908 magnetization 0.0009166
- Broyden mixing:
- rms(total) = 0.25110E-02 rms(broyden)= 0.25109E-02
- rms(prec ) = 0.33871E-02
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.25110E-02 rms(broyden)= 0.25109E-02
+ rms(prec ) = 0.33871E-02
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.1744
- 2.3329 1.6263 0.9361 0.6525 0.7792 0.7197
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.1744
+ 2.3329 1.6263 0.9361 0.6525 0.7792 0.7197
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1212.20594769
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.04884515
- PAW double counting = 2236.76620793 -2432.27864313
- entropy T*S EENTRO = -0.00442584
- eigenvalues EBANDS = -778.35269807
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -3.15270481 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1212.20594769
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.04884515
+ PAW double counting = 2236.76620793 -2432.27864313
+ entropy T*S EENTRO = -0.00442584
+ eigenvalues EBANDS = -778.35269807
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -3.15270481 eV
- energy without entropy = -3.14827897 energy(sigma->0) = -3.15049189
+ energy without entropy = -3.14827897 energy(sigma->0) = -3.15049189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
- POTLOK: cpu time 0.40: real time 0.40
- SETDIJ: cpu time 0.02: real time 0.03
- EDDAV: cpu time 39.14: real time 10.34
- DOS: cpu time 0.00: real time 0.00
- CHARGE: cpu time 1.46: real time 1.08
- MIXING: cpu time 0.02: real time 0.01
- --------------------------------------------
- LOOP: cpu time 41.05: real time 11.86
+ POTLOK: cpu time 0.40: real time 0.40
+ SETDIJ: cpu time 0.02: real time 0.03
+ EDDAV: cpu time 39.14: real time 10.34
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 1.46: real time 1.08
+ MIXING: cpu time 0.02: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 41.05: real time 11.86
- eigenvalue-minimisations : 640
- total energy-change (2. order) :-0.1906933E-04 (-0.4046084E-05)
- number of electron 19.9999973 magnetization 0.0000330
- augmentation part 7.1862190 magnetization -0.0010980
+ eigenvalue-minimisations : 640
+ total energy-change (2. order) :-0.1906933E-04 (-0.4046084E-05)
+ number of electron 19.9999973 magnetization 0.0000330
+ augmentation part 7.1862190 magnetization -0.0010980
- Broyden mixing:
- rms(total) = 0.12380E-02 rms(broyden)= 0.12380E-02
- rms(prec ) = 0.14171E-02
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.12380E-02 rms(broyden)= 0.12380E-02
+ rms(prec ) = 0.14171E-02
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.3387
- 2.4870 2.4870 1.4960 0.8684 0.7027 0.7027 0.6272
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.3387
+ 2.4870 2.4870 1.4960 0.8684 0.7027 0.7027 0.6272
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1212.12320470
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.04750086
- PAW double counting = 2236.95418575 -2432.47373845
- entropy T*S EENTRO = -0.00442758
- eigenvalues EBANDS = -778.42699659
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -3.15272388 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1212.12320470
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.04750086
+ PAW double counting = 2236.95418575 -2432.47373845
+ entropy T*S EENTRO = -0.00442758
+ eigenvalues EBANDS = -778.42699659
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -3.15272388 eV
- energy without entropy = -3.14829630 energy(sigma->0) = -3.15051009
+ energy without entropy = -3.14829630 energy(sigma->0) = -3.15051009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
- POTLOK: cpu time 0.58: real time 0.58
- SETDIJ: cpu time 0.04: real time 0.04
- EDDAV: cpu time 30.91: real time 8.15
- DOS: cpu time 0.00: real time 0.00
- --------------------------------------------
- LOOP: cpu time 31.53: real time 8.78
+ POTLOK: cpu time 0.58: real time 0.58
+ SETDIJ: cpu time 0.04: real time 0.04
+ EDDAV: cpu time 30.91: real time 8.15
+ DOS: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 31.53: real time 8.78
- eigenvalue-minimisations : 458
- total energy-change (2. order) :-0.9563987E-05 (-0.6355832E-06)
- number of electron 19.9999973 magnetization 0.0000330
- augmentation part 7.1862190 magnetization -0.0010980
+ eigenvalue-minimisations : 458
+ total energy-change (2. order) :-0.9563987E-05 (-0.6355832E-06)
+ number of electron 19.9999973 magnetization 0.0000330
+ augmentation part 7.1862190 magnetization -0.0010980
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 63.76824481
- Ewald energy TEWEN = -1467.76438830
- -1/2 Hartree DENC = -1212.10805255
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.04779008
- PAW double counting = 2237.19547591 -2432.69993584
- entropy T*S EENTRO = -0.00442877
- eigenvalues EBANDS = -778.45753909
- atomic energy EATOM = 3456.87010031
- ---------------------------------------------------
- free energy TOTEN = -3.15273344 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 63.76824481
+ Ewald energy TEWEN = -1467.76438830
+ -1/2 Hartree DENC = -1212.10805255
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.04779008
+ PAW double counting = 2237.19547591 -2432.69993584
+ entropy T*S EENTRO = -0.00442877
+ eigenvalues EBANDS = -778.45753909
+ atomic energy EATOM = 3456.87010031
+ ---------------------------------------------------
+ free energy TOTEN = -3.15273344 eV
- energy without entropy = -3.14830467 energy(sigma->0) = -3.15051906
+ energy without entropy = -3.14830467 energy(sigma->0) = -3.15051906
--------------------------------------------------------------------------------------------------------
- average (electrostatic) potential at core
- the test charge radii are 0.7298
- (the norm of the test charge is 1.0000)
- 1 -47.5162 2 -47.5162
-
-
-
- E-fermi : 2.1707 XC(G=0): -8.7754 alpha+bet : -7.2102
+ average (electrostatic) potential at core
+ the test charge radii are 0.7298
+ (the norm of the test charge is 1.0000)
+ 1 -47.5162 2 -47.5162
+
+
+
+ E-fermi : 2.1707 XC(G=0): -8.7754 alpha+bet : -7.2102
- spin component 1
+ spin component 1
- k-point 1 : 0.0000 0.0000 0.0000
- band No. band energies occupation
- 1 -73.5082 1.00000
- 2 -73.5048 1.00000
- 3 -40.2686 1.00000
- 4 -40.2584 1.00000
- 5 -40.2583 1.00000
- 6 -40.2533 1.00000
- 7 -40.2533 1.00000
- 8 -40.2349 1.00000
- 9 -4.5103 1.00000
- 10 0.7762 1.00000
- 11 1.2095 1.00000
- 12 13.4409 0.00000
- 13 13.4409 0.00000
- 14 13.5795 0.00000
- 15 13.5795 0.00000
+ k-point 1 : 0.0000 0.0000 0.0000
+ band No. band energies occupation
+ 1 -73.5082 1.00000
+ 2 -73.5048 1.00000
+ 3 -40.2686 1.00000
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--------------------------------------------------------------------------------------------------------
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
- CHARGE: cpu time 1.24: real time 1.15
- FORLOC: cpu time 0.01: real time 0.01
- FORNL : cpu time 13.94: real time 3.56
- STRESS: cpu time 45.57: real time 11.73
- FORHAR: cpu time 0.05: real time 0.05
- MIXING: cpu time 0.01: real time 0.01
+ CHARGE: cpu time 1.24: real time 1.15
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 13.94: real time 3.56
+ STRESS: cpu time 45.57: real time 11.73
+ FORHAR: cpu time 0.05: real time 0.05
+ MIXING: cpu time 0.01: real time 0.01
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 63.76824 63.76824 63.76824
- Ewald -490.81654 -490.81653 -486.13235 0.00000 0.00000 0.00000
- Hartree 401.98031 401.98031 408.16207 0.00000 0.00000 0.00000
- E(xc) -138.27632 -138.27636 -138.25922 -0.00004 0.00000 0.00000
- Local 27.68730 27.68727 15.52434 -0.00001 0.00000 0.00000
- n-local -342.25203 -342.75330 -342.37178 3.08608 -0.40888 -0.41340
- augment 40.34233 40.34234 40.51588 -0.00001 0.00000 0.00000
- Kinetic 438.35811 437.24090 438.81763 6.21683 -1.36565 -1.16745
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total -0.01785 -0.01785 0.02481 0.00000 0.00000 0.00000
- in kB -0.62870 -0.62870 0.87376 0.00000 0.00000 0.00000
- external pressure = -0.13 kB Pullay stress = 0.00 kB
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 63.76824 63.76824 63.76824
+ Ewald -490.81654 -490.81653 -486.13235 0.00000 0.00000 0.00000
+ Hartree 401.98031 401.98031 408.16207 0.00000 0.00000 0.00000
+ E(xc) -138.27632 -138.27636 -138.25922 -0.00004 0.00000 0.00000
+ Local 27.68730 27.68727 15.52434 -0.00001 0.00000 0.00000
+ n-local -342.25203 -342.75330 -342.37178 3.08608 -0.40888 -0.41340
+ augment 40.34233 40.34234 40.51588 -0.00001 0.00000 0.00000
+ Kinetic 438.35811 437.24090 438.81763 6.21683 -1.36565 -1.16745
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -0.01785 -0.01785 0.02481 0.00000 0.00000 0.00000
+ in kB -0.62870 -0.62870 0.87376 0.00000 0.00000 0.00000
+ external pressure = -0.13 kB Pullay stress = 0.00 kB
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 900.00
- volume of cell : 45.50
- direct lattice vectors reciprocal lattice vectors
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- -1.593428086 2.759898404 0.000000000 0.000000000 0.362332178 0.000000000
- 0.000000000 0.000000000 5.172859702 0.000000000 0.000000000 0.193316668
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 900.00
+ volume of cell : 45.50
+ direct lattice vectors reciprocal lattice vectors
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+ -1.593428086 2.759898404 0.000000000 0.000000000 0.362332178 0.000000000
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- length of vectors
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+ length of vectors
+ 3.186856173 3.186856173 5.172859702 0.362332178 0.362332178 0.193316668
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.494E-05 -.151E-03 0.107E-10 -.173E-05 -.210E-05 -.181E-13 -.139E-16 0.260E-17 0.000E+00 0.993E-08 0.216E-07 -.191E-12
- 0.254E-03 0.151E-03 -.189E-10 0.173E-05 0.210E-05 0.181E-13 0.104E-16 -.260E-17 0.000E+00 -.326E-07 -.216E-07 0.413E-12
- -----------------------------------------------------------------------------------------------
- 0.259E-03 -.104E-10 -.816E-11 -.563E-14 -.101E-13 0.000E+00 -.347E-17 0.000E+00 0.000E+00 -.227E-07 -.307E-11 0.222E-12
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 0.00000 1.83993 1.29321 0.000000 0.000000 0.000000
- 1.59343 0.91997 3.87964 0.000000 0.000000 0.000000
- -----------------------------------------------------------------------------------
- total drift: 0.000259 0.000000 0.000000
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ 0.494E-05 -.151E-03 0.107E-10 -.173E-05 -.210E-05 -.181E-13 -.139E-16 0.260E-17 0.000E+00 0.993E-08 0.216E-07 -.191E-12
+ 0.254E-03 0.151E-03 -.189E-10 0.173E-05 0.210E-05 0.181E-13 0.104E-16 -.260E-17 0.000E+00 -.326E-07 -.216E-07 0.413E-12
+ -----------------------------------------------------------------------------------------------
+ 0.259E-03 -.104E-10 -.816E-11 -.563E-14 -.101E-13 0.000E+00 -.347E-17 0.000E+00 0.000E+00 -.227E-07 -.307E-11 0.222E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 1.83993 1.29321 0.000000 0.000000 0.000000
+ 1.59343 0.91997 3.87964 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000259 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -3.152733 eV
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -3.152733 eV
- energy without entropy= -3.148305 energy(sigma->0) = -3.150519
-
+ energy without entropy= -3.148305 energy(sigma->0) = -3.150519
+
--------------------------------------------------------------------------------------------------------
- POTLOK: cpu time 0.62: real time 0.62
+ POTLOK: cpu time 0.62: real time 0.62
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
-
- reached required accuracy - stopping structural energy minimisation
- writing wavefunctions
- LOOP+: cpu time 708.72: real time 196.58
- 4ORBIT: cpu time 0.00: real time 0.00
+
+ reached required accuracy - stopping structural energy minimisation
+ writing wavefunctions
+ LOOP+: cpu time 708.72: real time 196.58
+ 4ORBIT: cpu time 0.00: real time 0.00
- total amount of memory used by VASP on root node 69870. kBytes
+ total amount of memory used by VASP on root node 69870. kBytes
========================================================================
- base : 30000. kBytes
- nonlr-proj: 957. kBytes
- fftplans : 6220. kBytes
- grid : 16326. kBytes
- one-center: 32. kBytes
- wavefun : 16335. kBytes
-
+ base : 30000. kBytes
+ nonlr-proj: 957. kBytes
+ fftplans : 6220. kBytes
+ grid : 16326. kBytes
+ one-center: 32. kBytes
+ wavefun : 16335. kBytes
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 714.349
- User time (sec): 684.383
- System time (sec): 29.966
- Elapsed time (sec): 198.856
-
- Maximum memory used (kb): 106268.
- Average memory used (kb): 0.
-
- Minor page faults: 3604727
- Major page faults: 0
- Voluntary context switches: 4503
+
+
+ General timing and accounting informations for this job:
+ ========================================================
+
+ Total CPU time used (sec): 714.349
+ User time (sec): 684.383
+ System time (sec): 29.966
+ Elapsed time (sec): 198.856
+
+ Maximum memory used (kb): 106268.
+ Average memory used (kb): 0.
+
+ Minor page faults: 3604727
+ Major page faults: 0
+ Voluntary context switches: 4503