test/conditionanalyzer/picker/hexiagonal/OUTCAR in vasputils-0.0.12 vs test/conditionanalyzer/picker/hexiagonal/OUTCAR in vasputils-0.1.1
- old
+ new
@@ -1,1644 +1,1644 @@
- vasp.5.2.12 11Nov11 complex
-
- executed on LinuxIFC date 2012.10.03 20:38:04
- 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 20:38:04
+ 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 = 3.0895421360
- C/A-ratio = 1.6278494833
+ 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 = 3.0895421360
+ C/A-ratio = 1.6278494833
+
+ Lattice vectors:
+
+ A1 = ( 3.0895421361, 0.0000000000, 0.0000000000)
+ A2 = ( -1.5447710680, 2.6756219758, 0.0000000000)
+ A3 = ( 0.0000000000, 0.0000000000, 5.0293095697)
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
- A1 = ( 3.0895421361, 0.0000000000, 0.0000000000)
- A2 = ( -1.5447710680, 2.6756219758, 0.0000000000)
- A3 = ( 0.0000000000, 0.0000000000, 5.0293095697)
- 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
- 0.080918 0.046718 0.000000 6.000000
- 0.161836 0.093436 0.000000 3.000000
- 0.080918 0.140154 0.000000 6.000000
- 0.000000 0.000000 0.049709 2.000000
- 0.080918 0.046718 0.049709 12.000000
- 0.161836 0.093436 0.049709 6.000000
- 0.080918 0.140154 0.049709 12.000000
- 0.000000 0.000000 0.099417 1.000000
- 0.080918 0.046718 0.099417 6.000000
- 0.161836 0.093436 0.099417 3.000000
- 0.080918 0.140154 0.099417 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
+ 0.080918 0.046718 0.000000 6.000000
+ 0.161836 0.093436 0.000000 3.000000
+ 0.080918 0.140154 0.000000 6.000000
+ 0.000000 0.000000 0.049709 2.000000
+ 0.080918 0.046718 0.049709 12.000000
+ 0.161836 0.093436 0.049709 6.000000
+ 0.080918 0.140154 0.049709 12.000000
+ 0.000000 0.000000 0.099417 1.000000
+ 0.080918 0.046718 0.099417 6.000000
+ 0.161836 0.093436 0.099417 3.000000
+ 0.080918 0.140154 0.099417 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 = 23040
- max r-space proj IRMAX = 2495 max aug-charges IRDMAX= 5183
- 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 12.91, 12.91, 13.22 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 22.60, 22.60, 23.14 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 = 23040
+ max r-space proj IRMAX = 2495 max aug-charges IRDMAX= 5183
+ 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 12.91, 12.91, 13.22 a.u.
+ NGXF,Y,Z is equivalent to a cutoff of 22.60, 22.60, 23.14 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. 5.63 5.63 9.17*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. 5.63 5.63 9.17*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= -0.218E-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= -0.218E-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. = 20.79 140.28
- Fermi-wavevector in a.u.,A,eV,Ry = 1.282751 2.424048 22.387714 1.645451
- Thomas-Fermi vector in A = 2.415044
-
- 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. = 20.79 140.28
+ Fermi-wavevector in a.u.,A,eV,Ry = 1.282751 2.424048 22.387714 1.645451
+ Thomas-Fermi vector in A = 2.415044
+
+ 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 : 500.00
- volume of cell : 41.57
- direct lattice vectors reciprocal lattice vectors
- 3.089542136 0.000000000 0.000000000 0.323672556 0.186872437 0.000000000
- -1.544771068 2.675621976 0.000000000 0.000000000 0.373744875 0.000000000
- 0.000000000 0.000000000 5.029309570 0.000000000 0.000000000 0.198834450
+ energy-cutoff : 500.00
+ volume of cell : 41.57
+ direct lattice vectors reciprocal lattice vectors
+ 3.089542136 0.000000000 0.000000000 0.323672556 0.186872437 0.000000000
+ -1.544771068 2.675621976 0.000000000 0.000000000 0.373744875 0.000000000
+ 0.000000000 0.000000000 5.029309570 0.000000000 0.000000000 0.198834450
- length of vectors
- 3.089542136 3.089542136 5.029309570 0.373744875 0.373744875 0.198834450
+ length of vectors
+ 3.089542136 3.089542136 5.029309570 0.373744875 0.373744875 0.198834450
-
- k-points in units of 2pi/SCALE and weight: Automatic mesh
- 0.00000000 0.00000000 0.00000000 0.016
- 0.08091814 0.04671811 0.00000000 0.094
- 0.16183628 0.09343622 0.00000000 0.047
- 0.08091814 0.14015433 0.00000000 0.094
- 0.00000000 0.00000000 0.04970861 0.031
- 0.08091814 0.04671811 0.04970861 0.188
- 0.16183628 0.09343622 0.04970861 0.094
- 0.08091814 0.14015433 0.04970861 0.188
- 0.00000000 0.00000000 0.09941722 0.016
- 0.08091814 0.04671811 0.09941722 0.094
- 0.16183628 0.09343622 0.09941722 0.047
- 0.08091814 0.14015433 0.09941722 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 1.78374804 1.25732739
- 1.54477098 0.89187394 3.77198218
-
+
+ k-points in units of 2pi/SCALE and weight: Automatic mesh
+ 0.00000000 0.00000000 0.00000000 0.016
+ 0.08091814 0.04671811 0.00000000 0.094
+ 0.16183628 0.09343622 0.00000000 0.047
+ 0.08091814 0.14015433 0.00000000 0.094
+ 0.00000000 0.00000000 0.04970861 0.031
+ 0.08091814 0.04671811 0.04970861 0.188
+ 0.16183628 0.09343622 0.04970861 0.094
+ 0.08091814 0.14015433 0.04970861 0.188
+ 0.00000000 0.00000000 0.09941722 0.016
+ 0.08091814 0.04671811 0.09941722 0.094
+ 0.16183628 0.09343622 0.09941722 0.047
+ 0.08091814 0.14015433 0.09941722 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 1.78374804 1.25732739
+ 1.54477098 0.89187394 3.77198218
+
--------------------------------------------------------------------------------------------------------
- k-point 1 : 0.00000.00000.0000 plane waves: 1087
- k-point 2 : 0.25000.00000.0000 plane waves: 1058
- k-point 3 : 0.50000.00000.0000 plane waves: 1052
- k-point 4 : 0.25000.25000.0000 plane waves: 1042
- k-point 5 : 0.00000.00000.2500 plane waves: 1044
- k-point 6 : 0.25000.00000.2500 plane waves: 1057
- k-point 7 : 0.50000.00000.2500 plane waves: 1062
- k-point 8 : 0.25000.25000.2500 plane waves: 1049
- k-point 9 : 0.00000.00000.5000 plane waves: 1050
- k-point 10 : 0.25000.00000.5000 plane waves: 1064
- k-point 11 : 0.50000.00000.5000 plane waves: 1052
- k-point 12 : 0.25000.25000.5000 plane waves: 1050
+ k-point 1 : 0.00000.00000.0000 plane waves: 1087
+ k-point 2 : 0.25000.00000.0000 plane waves: 1058
+ k-point 3 : 0.50000.00000.0000 plane waves: 1052
+ k-point 4 : 0.25000.25000.0000 plane waves: 1042
+ k-point 5 : 0.00000.00000.2500 plane waves: 1044
+ k-point 6 : 0.25000.00000.2500 plane waves: 1057
+ k-point 7 : 0.50000.00000.2500 plane waves: 1062
+ k-point 8 : 0.25000.25000.2500 plane waves: 1049
+ k-point 9 : 0.00000.00000.5000 plane waves: 1050
+ k-point 10 : 0.25000.00000.5000 plane waves: 1064
+ k-point 11 : 0.50000.00000.5000 plane waves: 1052
+ k-point 12 : 0.25000.25000.5000 plane waves: 1050
- maximum and minimum number of plane-waves per node : 1087 1042
+ maximum and minimum number of plane-waves per node : 1087 1042
- maximum number of plane-waves: 1087
- maximum index in each direction:
- IXMAX= 5 IYMAX= 5 IZMAX= 9
- IXMIN= -6 IYMIN= -5 IZMIN= -9
+ maximum number of plane-waves: 1087
+ 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 52462. kBytes
+ total amount of memory used by VASP on root node 52462. kBytes
========================================================================
- base : 30000. kBytes
- nonlr-proj: 623. kBytes
- fftplans : 4448. kBytes
- grid : 10949. kBytes
- one-center: 32. kBytes
- wavefun : 6410. 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: 623. kBytes
+ fftplans : 4448. kBytes
+ grid : 10949. kBytes
+ one-center: 32. kBytes
+ wavefun : 6410. 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 2363
- Maximum index for augmentation-charges 4868 (set IRDMAX)
+ Maximum index for non-local projection operator 2363
+ Maximum index for augmentation-charges 4868 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
- First call to EWALD: gamma= 0.512
- Maximum number of real-space cells 3x 3x 2
- Maximum number of reciprocal cells 3x 3x 4
+ First call to EWALD: gamma= 0.512
+ 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 0.31: real time 0.31
- SETDIJ: cpu time 0.02: real time 0.03
- EDDAV: cpu time 16.95: real time 4.31
- DOS: cpu time 0.01: real time 0.00
- --------------------------------------------
- LOOP: cpu time 17.29: real time 4.66
+ POTLOK: cpu time 0.31: real time 0.31
+ SETDIJ: cpu time 0.02: real time 0.03
+ EDDAV: cpu time 16.95: real time 4.31
+ DOS: cpu time 0.01: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 17.29: real time 4.66
- eigenvalue-minimisations : 888
- total energy-change (2. order) : 0.1868488E+03 (-0.1493855E+04)
- number of electron 20.0000000 magnetization 2.0000000
- augmentation part 20.0000000 magnetization 2.0000000
+ eigenvalue-minimisations : 888
+ total energy-change (2. order) : 0.1868488E+03 (-0.1493855E+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 = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1211.04835490
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.60619977
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00260151
- eigenvalues EBANDS = -569.71740589
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = 186.84876660 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1211.04835490
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.60619977
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00260151
+ eigenvalues EBANDS = -569.71740589
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = 186.84876660 eV
- energy without entropy = 186.85136811 energy(sigma->0) = 186.85006735
+ energy without entropy = 186.85136811 energy(sigma->0) = 186.85006735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
- EDDAV: cpu time 16.52: real time 4.20
- DOS: cpu time 0.00: real time 0.00
- --------------------------------------------
- LOOP: cpu time 16.54: real time 4.21
+ EDDAV: cpu time 16.52: real time 4.20
+ DOS: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 16.54: real time 4.21
- eigenvalue-minimisations : 860
- total energy-change (2. order) :-0.1648228E+03 (-0.1627989E+03)
- number of electron 20.0000000 magnetization 2.0000000
- augmentation part 20.0000000 magnetization 2.0000000
+ eigenvalue-minimisations : 860
+ total energy-change (2. order) :-0.1648228E+03 (-0.1627989E+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 = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1211.04835490
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.60619977
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00648965
- eigenvalues EBANDS = -734.53634971
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = 22.02593465 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1211.04835490
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.60619977
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00648965
+ eigenvalues EBANDS = -734.53634971
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = 22.02593465 eV
- energy without entropy = 22.03242430 energy(sigma->0) = 22.02917947
+ energy without entropy = 22.03242430 energy(sigma->0) = 22.02917947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
- EDDAV: cpu time 24.71: real time 6.29
- DOS: cpu time 0.02: real time 0.00
- --------------------------------------------
- LOOP: cpu time 24.75: real time 6.29
+ EDDAV: cpu time 24.71: real time 6.29
+ DOS: cpu time 0.02: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 24.75: real time 6.29
- eigenvalue-minimisations : 1405
- total energy-change (2. order) :-0.2358427E+02 (-0.2334799E+02)
- number of electron 20.0000000 magnetization 2.0000000
- augmentation part 20.0000000 magnetization 2.0000000
+ eigenvalue-minimisations : 1405
+ total energy-change (2. order) :-0.2358427E+02 (-0.2334799E+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 = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1211.04835490
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.60619977
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00865603
- eigenvalues EBANDS = -758.11845055
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -1.55833258 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1211.04835490
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.60619977
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00865603
+ eigenvalues EBANDS = -758.11845055
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -1.55833258 eV
- energy without entropy = -1.54967655 energy(sigma->0) = -1.55400457
+ energy without entropy = -1.54967655 energy(sigma->0) = -1.55400457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
- EDDAV: cpu time 14.95: real time 3.78
- DOS: cpu time 0.00: real time 0.00
- --------------------------------------------
- LOOP: cpu time 14.97: real time 3.79
+ EDDAV: cpu time 14.95: real time 3.78
+ DOS: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 14.97: real time 3.79
- eigenvalue-minimisations : 748
- total energy-change (2. order) :-0.8115062E+00 (-0.8112654E+00)
- number of electron 20.0000000 magnetization 2.0000000
- augmentation part 20.0000000 magnetization 2.0000000
+ eigenvalue-minimisations : 748
+ total energy-change (2. order) :-0.8115062E+00 (-0.8112654E+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 = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1211.04835490
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.60619977
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00931792
- eigenvalues EBANDS = -758.92929485
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -2.36983877 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1211.04835490
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.60619977
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00931792
+ eigenvalues EBANDS = -758.92929485
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -2.36983877 eV
- energy without entropy = -2.36052085 energy(sigma->0) = -2.36517981
+ energy without entropy = -2.36052085 energy(sigma->0) = -2.36517981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
- EDDAV: cpu time 21.00: real time 5.31
- DOS: cpu time 0.00: real time 0.00
- CHARGE: cpu time 0.71: real time 0.27
- MIXING: cpu time 0.00: real time 0.00
- --------------------------------------------
- LOOP: cpu time 21.75: real time 5.59
+ EDDAV: cpu time 21.00: real time 5.31
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.71: real time 0.27
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 21.75: real time 5.59
- eigenvalue-minimisations : 1150
- total energy-change (2. order) :-0.1769093E-01 (-0.1769080E-01)
- number of electron 19.9999936 magnetization 0.1848343
- augmentation part 7.2097410 magnetization 0.0107253
+ eigenvalue-minimisations : 1150
+ total energy-change (2. order) :-0.1769093E-01 (-0.1769080E-01)
+ number of electron 19.9999936 magnetization 0.1848343
+ augmentation part 7.2097410 magnetization 0.0107253
- Broyden mixing:
- rms(total) = 0.14354E+01 rms(broyden)= 0.14336E+01
- rms(prec ) = 0.14666E+01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.14354E+01 rms(broyden)= 0.14336E+01
+ rms(prec ) = 0.14666E+01
+ weight for this iteration 100.00
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1211.04835490
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 131.60619977
- PAW double counting = 2379.29824340 -2557.18617214
- entropy T*S EENTRO = -0.00932480
- eigenvalues EBANDS = -758.94697891
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -2.38752970 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1211.04835490
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 131.60619977
+ PAW double counting = 2379.29824340 -2557.18617214
+ entropy T*S EENTRO = -0.00932480
+ eigenvalues EBANDS = -758.94697891
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -2.38752970 eV
- energy without entropy = -2.37820490 energy(sigma->0) = -2.38286730
+ energy without entropy = -2.37820490 energy(sigma->0) = -2.38286730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
- POTLOK: cpu time 0.31: real time 0.31
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 18.27: real time 4.65
- DOS: cpu time 0.01: real time 0.00
- CHARGE: cpu time 0.51: real time 0.27
- MIXING: cpu time 0.00: real time 0.00
- --------------------------------------------
- LOOP: cpu time 19.13: real time 5.27
+ POTLOK: cpu time 0.31: real time 0.31
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 18.27: real time 4.65
+ DOS: cpu time 0.01: real time 0.00
+ CHARGE: cpu time 0.51: real time 0.27
+ MIXING: cpu time 0.00: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 19.13: real time 5.27
- eigenvalue-minimisations : 972
- total energy-change (2. order) :-0.5235461E+00 (-0.4122684E-01)
- number of electron 19.9999937 magnetization 0.1912416
- augmentation part 7.1988067 magnetization -0.0422110
+ eigenvalue-minimisations : 972
+ total energy-change (2. order) :-0.5235461E+00 (-0.4122684E-01)
+ number of electron 19.9999937 magnetization 0.1912416
+ augmentation part 7.1988067 magnetization -0.0422110
- Broyden mixing:
- rms(total) = 0.63391E+00 rms(broyden)= 0.63378E+00
- rms(prec ) = 0.65922E+00
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.63391E+00 rms(broyden)= 0.63378E+00
+ rms(prec ) = 0.65922E+00
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 0.7003
- 0.7003
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.7003
+ 0.7003
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1200.20930164
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.99059034
- PAW double counting = 2321.04317559 -2506.03830906
- entropy T*S EENTRO = -0.00891446
- eigenvalues EBANDS = -762.58717444
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -2.91107581 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1200.20930164
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.99059034
+ PAW double counting = 2321.04317559 -2506.03830906
+ entropy T*S EENTRO = -0.00891446
+ eigenvalues EBANDS = -762.58717444
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -2.91107581 eV
- energy without entropy = -2.90216135 energy(sigma->0) = -2.90661858
+ energy without entropy = -2.90216135 energy(sigma->0) = -2.90661858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
- POTLOK: cpu time 0.31: real time 0.31
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 14.44: real time 3.69
- DOS: cpu time 0.00: real time 0.00
- CHARGE: cpu time 0.46: real time 0.27
- MIXING: cpu time 0.00: real time 0.01
- --------------------------------------------
- LOOP: cpu time 15.25: real time 4.42
+ POTLOK: cpu time 0.31: real time 0.31
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 14.44: real time 3.69
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.46: real time 0.27
+ MIXING: cpu time 0.00: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 15.25: real time 4.42
- eigenvalue-minimisations : 720
- total energy-change (2. order) :-0.1940981E+00 (-0.8571769E-02)
- number of electron 19.9999936 magnetization -0.0819409
- augmentation part 7.2035241 magnetization -0.1119800
+ eigenvalue-minimisations : 720
+ total energy-change (2. order) :-0.1940981E+00 (-0.8571769E-02)
+ number of electron 19.9999936 magnetization -0.0819409
+ augmentation part 7.2035241 magnetization -0.1119800
- Broyden mixing:
- rms(total) = 0.16300E+00 rms(broyden)= 0.16286E+00
- rms(prec ) = 0.21229E+00
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.16300E+00 rms(broyden)= 0.16286E+00
+ rms(prec ) = 0.21229E+00
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 0.9968
- 1.3140 0.6796
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.9968
+ 1.3140 0.6796
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1195.66575355
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.72002182
- PAW double counting = 2297.34020220 -2485.38534612
- entropy T*S EENTRO = -0.00487345
- eigenvalues EBANDS = -764.00828272
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -3.10517394 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1195.66575355
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.72002182
+ PAW double counting = 2297.34020220 -2485.38534612
+ entropy T*S EENTRO = -0.00487345
+ eigenvalues EBANDS = -764.00828272
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -3.10517394 eV
- energy without entropy = -3.10030049 energy(sigma->0) = -3.10273721
+ energy without entropy = -3.10030049 energy(sigma->0) = -3.10273721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
- POTLOK: cpu time 0.31: real time 0.31
- SETDIJ: cpu time 0.02: real time 0.03
- EDDAV: cpu time 15.92: real time 4.06
- DOS: cpu time 0.00: real time 0.00
- CHARGE: cpu time 0.83: real time 0.27
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 17.11: real time 4.68
+ POTLOK: cpu time 0.31: real time 0.31
+ SETDIJ: cpu time 0.02: real time 0.03
+ EDDAV: cpu time 15.92: real time 4.06
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.83: real time 0.27
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 17.11: real time 4.68
- eigenvalue-minimisations : 817
- total energy-change (2. order) : 0.4837656E-02 (-0.4089703E-02)
- number of electron 19.9999936 magnetization -0.0794581
- augmentation part 7.1988461 magnetization -0.0399133
+ eigenvalue-minimisations : 817
+ total energy-change (2. order) : 0.4837656E-02 (-0.4089703E-02)
+ number of electron 19.9999936 magnetization -0.0794581
+ augmentation part 7.1988461 magnetization -0.0399133
- Broyden mixing:
- rms(total) = 0.69484E-01 rms(broyden)= 0.69471E-01
- rms(prec ) = 0.77282E-01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.69484E-01 rms(broyden)= 0.69471E-01
+ rms(prec ) = 0.77282E-01
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.1125
- 1.9938 0.7249 0.6188
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.1125
+ 1.9938 0.7249 0.6188
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1186.64983061
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.39212905
- PAW double counting = 2251.66491320 -2445.67877656
- entropy T*S EENTRO = -0.00417011
- eigenvalues EBANDS = -766.72345913
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -3.10033628 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1186.64983061
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.39212905
+ PAW double counting = 2251.66491320 -2445.67877656
+ entropy T*S EENTRO = -0.00417011
+ eigenvalues EBANDS = -766.72345913
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -3.10033628 eV
- energy without entropy = -3.09616617 energy(sigma->0) = -3.09825123
+ energy without entropy = -3.09616617 energy(sigma->0) = -3.09825123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
- POTLOK: cpu time 0.31: real time 0.31
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 17.08: real time 4.35
- DOS: cpu time 0.01: real time 0.00
- CHARGE: cpu time 0.34: real time 0.27
- MIXING: cpu time 0.00: real time 0.01
- --------------------------------------------
- LOOP: cpu time 17.77: real time 4.97
+ POTLOK: cpu time 0.31: real time 0.31
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 17.08: real time 4.35
+ DOS: cpu time 0.01: real time 0.00
+ CHARGE: cpu time 0.34: real time 0.27
+ MIXING: cpu time 0.00: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 17.77: real time 4.97
- eigenvalue-minimisations : 893
- total energy-change (2. order) :-0.1156877E-01 (-0.5107750E-03)
- number of electron 19.9999937 magnetization -0.0146443
- augmentation part 7.1951360 magnetization 0.0059743
+ eigenvalue-minimisations : 893
+ total energy-change (2. order) :-0.1156877E-01 (-0.5107750E-03)
+ number of electron 19.9999937 magnetization -0.0146443
+ augmentation part 7.1951360 magnetization 0.0059743
- Broyden mixing:
- rms(total) = 0.14446E-01 rms(broyden)= 0.14405E-01
- rms(prec ) = 0.17966E-01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.14446E-01 rms(broyden)= 0.14405E-01
+ rms(prec ) = 0.17966E-01
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.1771
- 2.2769 1.0695 0.6624 0.6997
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.1771
+ 2.2769 1.0695 0.6624 0.6997
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1184.51397466
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.31932704
- PAW double counting = 2242.11263204 -2437.47999426
- entropy T*S EENTRO = -0.00416885
- eigenvalues EBANDS = -767.44458423
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -3.11190505 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1184.51397466
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.31932704
+ PAW double counting = 2242.11263204 -2437.47999426
+ entropy T*S EENTRO = -0.00416885
+ eigenvalues EBANDS = -767.44458423
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -3.11190505 eV
- energy without entropy = -3.10773619 energy(sigma->0) = -3.10982062
+ energy without entropy = -3.10773619 energy(sigma->0) = -3.10982062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
- POTLOK: cpu time 0.31: real time 0.31
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 15.87: real time 4.03
- DOS: cpu time 0.00: real time 0.00
- CHARGE: cpu time 0.79: real time 0.27
- MIXING: cpu time 0.00: real time 0.01
- --------------------------------------------
- LOOP: cpu time 17.01: real time 4.65
+ POTLOK: cpu time 0.31: real time 0.31
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 15.87: real time 4.03
+ DOS: cpu time 0.00: real time 0.00
+ CHARGE: cpu time 0.79: real time 0.27
+ MIXING: cpu time 0.00: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 17.01: real time 4.65
- eigenvalue-minimisations : 811
- total energy-change (2. order) :-0.1008464E-02 (-0.2233520E-03)
- number of electron 19.9999937 magnetization 0.0059356
- augmentation part 7.1939278 magnetization 0.0101397
+ eigenvalue-minimisations : 811
+ total energy-change (2. order) :-0.1008464E-02 (-0.2233520E-03)
+ number of electron 19.9999937 magnetization 0.0059356
+ augmentation part 7.1939278 magnetization 0.0101397
- Broyden mixing:
- rms(total) = 0.40834E-02 rms(broyden)= 0.40642E-02
- rms(prec ) = 0.67045E-02
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.40834E-02 rms(broyden)= 0.40642E-02
+ rms(prec ) = 0.67045E-02
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.1945
- 2.3408 1.4329 0.8349 0.6951 0.6686
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.1945
+ 2.3408 1.4329 0.8349 0.6951 0.6686
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1184.10093433
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.30916636
- PAW double counting = 2241.52122176 -2437.07971686
- entropy T*S EENTRO = -0.00433105
- eigenvalues EBANDS = -767.65717727
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -3.11291351 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1184.10093433
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.30916636
+ PAW double counting = 2241.52122176 -2437.07971686
+ entropy T*S EENTRO = -0.00433105
+ eigenvalues EBANDS = -767.65717727
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -3.11291351 eV
- energy without entropy = -3.10858246 energy(sigma->0) = -3.11074798
+ energy without entropy = -3.10858246 energy(sigma->0) = -3.11074798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
- POTLOK: cpu time 0.31: real time 0.31
- SETDIJ: cpu time 0.02: real time 0.03
- EDDAV: cpu time 16.56: real time 4.22
- DOS: cpu time 0.01: real time 0.00
- CHARGE: cpu time 0.67: real time 0.27
- MIXING: cpu time 0.01: real time 0.01
- --------------------------------------------
- LOOP: cpu time 17.58: real time 4.84
+ POTLOK: cpu time 0.31: real time 0.31
+ SETDIJ: cpu time 0.02: real time 0.03
+ EDDAV: cpu time 16.56: real time 4.22
+ DOS: cpu time 0.01: real time 0.00
+ CHARGE: cpu time 0.67: real time 0.27
+ MIXING: cpu time 0.01: real time 0.01
+ --------------------------------------------
+ LOOP: cpu time 17.58: real time 4.84
- eigenvalue-minimisations : 860
- total energy-change (2. order) :-0.2800456E-04 (-0.1081856E-04)
- number of electron 19.9999937 magnetization 0.0011670
- augmentation part 7.1931112 magnetization -0.0005795
+ eigenvalue-minimisations : 860
+ total energy-change (2. order) :-0.2800456E-04 (-0.1081856E-04)
+ number of electron 19.9999937 magnetization 0.0011670
+ augmentation part 7.1931112 magnetization -0.0005795
- Broyden mixing:
- rms(total) = 0.23550E-02 rms(broyden)= 0.23326E-02
- rms(prec ) = 0.34597E-02
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.23550E-02 rms(broyden)= 0.23326E-02
+ rms(prec ) = 0.34597E-02
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.1499
- 2.3339 1.4382 0.9549 0.6513 0.7067 0.8144
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.1499
+ 2.3339 1.4382 0.9549 0.6513 0.7067 0.8144
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1183.96360499
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.30751309
- PAW double counting = 2241.98386820 -2437.56432562
- entropy T*S EENTRO = -0.00433980
- eigenvalues EBANDS = -767.77091027
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -3.11294151 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1183.96360499
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.30751309
+ PAW double counting = 2241.98386820 -2437.56432562
+ entropy T*S EENTRO = -0.00433980
+ eigenvalues EBANDS = -767.77091027
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -3.11294151 eV
- energy without entropy = -3.10860171 energy(sigma->0) = -3.11077161
+ energy without entropy = -3.10860171 energy(sigma->0) = -3.11077161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
- POTLOK: cpu time 0.31: real time 0.31
- SETDIJ: cpu time 0.03: real time 0.03
- EDDAV: cpu time 13.16: real time 3.34
- DOS: cpu time 0.01: real time 0.00
- --------------------------------------------
- LOOP: cpu time 13.50: real time 3.69
+ POTLOK: cpu time 0.31: real time 0.31
+ SETDIJ: cpu time 0.03: real time 0.03
+ EDDAV: cpu time 13.16: real time 3.34
+ DOS: cpu time 0.01: real time 0.00
+ --------------------------------------------
+ LOOP: cpu time 13.50: real time 3.69
- eigenvalue-minimisations : 626
- total energy-change (2. order) : 0.1975314E-05 (-0.5838392E-05)
- number of electron 19.9999937 magnetization 0.0011670
- augmentation part 7.1931112 magnetization -0.0005795
+ eigenvalue-minimisations : 626
+ total energy-change (2. order) : 0.1975314E-05 (-0.5838392E-05)
+ number of electron 19.9999937 magnetization 0.0011670
+ augmentation part 7.1931112 magnetization -0.0005795
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 69.78522393
- Ewald energy TEWEN = -1512.55616236
- -1/2 Hartree DENC = -1183.89090155
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 130.30712663
- PAW double counting = 2242.46175600 -2438.03572521
- entropy T*S EENTRO = -0.00434300
- eigenvalues EBANDS = -767.84971029
- atomic energy EATOM = 3456.66979631
- ---------------------------------------------------
- free energy TOTEN = -3.11293954 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 69.78522393
+ Ewald energy TEWEN = -1512.55616236
+ -1/2 Hartree DENC = -1183.89090155
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 130.30712663
+ PAW double counting = 2242.46175600 -2438.03572521
+ entropy T*S EENTRO = -0.00434300
+ eigenvalues EBANDS = -767.84971029
+ atomic energy EATOM = 3456.66979631
+ ---------------------------------------------------
+ free energy TOTEN = -3.11293954 eV
- energy without entropy = -3.10859654 energy(sigma->0) = -3.11076804
+ energy without entropy = -3.10859654 energy(sigma->0) = -3.11076804
--------------------------------------------------------------------------------------------------------
- average (electrostatic) potential at core
- the test charge radii are 0.7298
- (the norm of the test charge is 1.0000)
- 1 -46.9337 2 -46.9337
-
-
-
- E-fermi : 2.6225 XC(G=0): -9.0843 alpha+bet : -7.8905
+ average (electrostatic) potential at core
+ the test charge radii are 0.7298
+ (the norm of the test charge is 1.0000)
+ 1 -46.9337 2 -46.9337
+
+
+
+ E-fermi : 2.6225 XC(G=0): -9.0843 alpha+bet : -7.8905
- spin component 1
+ spin component 1
- k-point 1 : 0.0000 0.0000 0.0000
- band No. band energies occupation
- 1 -72.9147 1.00000
- 2 -72.9118 1.00000
- 3 -39.6975 1.00000
- 4 -39.6764 1.00000
- 5 -39.6764 1.00000
- 6 -39.6693 1.00000
- 7 -39.6693 1.00000
- 8 -39.6495 1.00000
- 9 -4.4313 1.00000
- 10 1.0788 1.00000
- 11 1.6661 1.00000
- 12 14.4740 0.00000
- 13 14.4740 0.00000
- 14 14.8086 0.00000
- 15 14.8086 0.00000
+ k-point 1 : 0.0000 0.0000 0.0000
+ band No. band energies occupation
+ 1 -72.9147 1.00000
+ 2 -72.9118 1.00000
+ 3 -39.6975 1.00000
+ 4 -39.6764 1.00000
+ 5 -39.6764 1.00000
+ 6 -39.6693 1.00000
+ 7 -39.6693 1.00000
+ 8 -39.6495 1.00000
+ 9 -4.4313 1.00000
+ 10 1.0788 1.00000
+ 11 1.6661 1.00000
+ 12 14.4740 0.00000
+ 13 14.4740 0.00000
+ 14 14.8086 0.00000
+ 15 14.8086 0.00000
- k-point 2 : 0.2500 0.0000 0.0000
- band No. band energies occupation
- 1 -72.9096 1.00000
- 2 -72.9037 1.00000
- 3 -39.6930 1.00000
- 4 -39.6883 1.00000
- 5 -39.6864 1.00000
- 6 -39.6808 1.00000
- 7 -39.6716 1.00000
- 8 -39.6535 1.00000
- 9 -3.1193 1.00000
- 10 2.2662 1.00000
- 11 2.8814 0.00013
- 12 7.0286 0.00000
- 13 11.3187 0.00000
- 14 11.4308 0.00000
- 15 11.8872 0.00000
+ k-point 2 : 0.2500 0.0000 0.0000
+ band No. band energies occupation
+ 1 -72.9096 1.00000
+ 2 -72.9037 1.00000
+ 3 -39.6930 1.00000
+ 4 -39.6883 1.00000
+ 5 -39.6864 1.00000
+ 6 -39.6808 1.00000
+ 7 -39.6716 1.00000
+ 8 -39.6535 1.00000
+ 9 -3.1193 1.00000
+ 10 2.2662 1.00000
+ 11 2.8814 0.00013
+ 12 7.0286 0.00000
+ 13 11.3187 0.00000
+ 14 11.4308 0.00000
+ 15 11.8872 0.00000
- k-point 3 : 0.5000 0.0000 0.0000
- band No. band energies occupation
- 1 -72.9064 1.00000
- 2 -72.9007 1.00000
- 3 -39.7106 1.00000
- 4 -39.7028 1.00000
- 5 -39.6859 1.00000
- 6 -39.6764 1.00000
- 7 -39.6747 1.00000
- 8 -39.6615 1.00000
- 9 0.6244 1.00000
- 10 0.7300 1.00000
- 11 5.7427 0.00000
- 12 5.9800 0.00000
- 13 6.4807 0.00000
- 14 6.8623 0.00000
- 15 10.3626 0.00000
+ k-point 3 : 0.5000 0.0000 0.0000
+ band No. band energies occupation
+ 1 -72.9064 1.00000
+ 2 -72.9007 1.00000
+ 3 -39.7106 1.00000
+ 4 -39.7028 1.00000
+ 5 -39.6859 1.00000
+ 6 -39.6764 1.00000
+ 7 -39.6747 1.00000
+ 8 -39.6615 1.00000
+ 9 0.6244 1.00000
+ 10 0.7300 1.00000
+ 11 5.7427 0.00000
+ 12 5.9800 0.00000
+ 13 6.4807 0.00000
+ 14 6.8623 0.00000
+ 15 10.3626 0.00000
- k-point 4 : 0.2500 0.2500 0.0000
- band No. band energies occupation
- 1 -72.9035 1.00000
- 2 -72.9013 1.00000
- 3 -39.7023 1.00000
- 4 -39.6998 1.00000
- 5 -39.6896 1.00000
- 6 -39.6828 1.00000
- 7 -39.6760 1.00000
- 8 -39.6605 1.00000
- 9 -0.5641 1.00000
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+ 7 -39.6642 1.00000
+ 8 -39.6642 1.00000
+ 9 0.8362 1.00000
+ 10 0.8362 1.00000
+ 11 5.3173 0.00000
+ 12 5.3173 0.00000
+ 13 6.4187 0.00000
+ 14 6.4187 0.00000
+ 15 12.2499 0.00000
--------------------------------------------------------------------------------------------------------
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- soft charge-density along one line, spin component 2
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ soft charge-density along one line, spin component 2
+ 0 1 2 3 4 5 6 7 8 9
+ total charge-density along one line
+
+ pseudopotential strength for first ion, spin component: 1
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- pseudopotential strength for first ion, spin component: 2
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+ pseudopotential strength for first ion, spin component: 2
-79.839 21.524 0.000 0.000 0.000 0.000 0.000 0.000
- 21.524 -24.731 0.000 0.000 0.000 0.000 0.000 0.000
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- total augmentation occupancy for first ion, spin component: 1
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- 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002
- total augmentation occupancy for first ion, spin component: 2
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+ total augmentation occupancy for first ion, spin component: 1
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+ total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
- CHARGE: cpu time 0.72: real time 0.27
- FORLOC: cpu time 0.01: real time 0.01
- FORNL : cpu time 4.59: real time 1.17
- STRESS: cpu time 13.68: real time 3.44
- FORHAR: cpu time 0.13: real time 0.03
- MIXING: cpu time 0.02: real time 0.01
+ CHARGE: cpu time 0.72: real time 0.27
+ FORLOC: cpu time 0.01: real time 0.01
+ FORNL : cpu time 4.59: real time 1.17
+ STRESS: cpu time 13.68: real time 3.44
+ 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 69.78522 69.78522 69.78522
- Ewald -505.19599 -505.19598 -502.16525 0.00000 0.00000 0.00000
- Hartree 392.96178 392.96178 397.94823 0.00000 0.00000 0.00000
- E(xc) -138.51771 -138.51780 -138.50156 -0.00008 0.00000 0.00000
- Local 44.99083 44.99084 35.65363 0.00003 0.00000 0.00000
- n-local -342.84738 -343.35319 -342.98290 3.33577 -0.47101 -0.47197
- augment 40.32146 40.32142 40.48807 -0.00005 0.00000 0.00001
- Kinetic 439.26906 438.19026 439.74266 6.41707 -1.50172 -1.25663
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total -0.02508 -0.02508 -0.03189 0.00000 0.00000 0.00000
- in kB -0.96657 -0.96657 -1.22880 0.00000 0.00000 0.00000
- external pressure = -1.05 kB Pullay stress = 0.00 kB
+ FORCE on cell =-STRESS in cart. coord. units (eV):
+ Direction XX YY ZZ XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 69.78522 69.78522 69.78522
+ Ewald -505.19599 -505.19598 -502.16525 0.00000 0.00000 0.00000
+ Hartree 392.96178 392.96178 397.94823 0.00000 0.00000 0.00000
+ E(xc) -138.51771 -138.51780 -138.50156 -0.00008 0.00000 0.00000
+ Local 44.99083 44.99084 35.65363 0.00003 0.00000 0.00000
+ n-local -342.84738 -343.35319 -342.98290 3.33577 -0.47101 -0.47197
+ augment 40.32146 40.32142 40.48807 -0.00005 0.00000 0.00001
+ Kinetic 439.26906 438.19026 439.74266 6.41707 -1.50172 -1.25663
+ Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ -------------------------------------------------------------------------------------
+ Total -0.02508 -0.02508 -0.03189 0.00000 0.00000 0.00000
+ in kB -0.96657 -0.96657 -1.22880 0.00000 0.00000 0.00000
+ external pressure = -1.05 kB Pullay stress = 0.00 kB
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 41.57
- direct lattice vectors reciprocal lattice vectors
- 3.089542136 0.000000000 0.000000000 0.323672556 0.186872437 0.000000000
- -1.544771068 2.675621976 0.000000000 0.000000000 0.373744875 0.000000000
- 0.000000000 0.000000000 5.029309570 0.000000000 0.000000000 0.198834450
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 500.00
+ volume of cell : 41.57
+ direct lattice vectors reciprocal lattice vectors
+ 3.089542136 0.000000000 0.000000000 0.323672556 0.186872437 0.000000000
+ -1.544771068 2.675621976 0.000000000 0.000000000 0.373744875 0.000000000
+ 0.000000000 0.000000000 5.029309570 0.000000000 0.000000000 0.198834450
- length of vectors
- 3.089542136 3.089542136 5.029309570 0.373744875 0.373744875 0.198834450
+ length of vectors
+ 3.089542136 3.089542136 5.029309570 0.373744875 0.373744875 0.198834450
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.481E-05 -.146E-03 0.123E-10 -.181E-05 -.220E-05 -.198E-13 -.347E-17 0.694E-17 -.108E-18 0.856E-07 0.398E-06 -.565E-12
- 0.245E-03 0.146E-03 -.231E-10 0.181E-05 0.220E-05 0.198E-13 0.347E-17 -.694E-17 -.108E-18 -.787E-06 -.398E-06 0.444E-12
- -----------------------------------------------------------------------------------------------
- 0.250E-03 -.296E-10 -.109E-10 0.492E-14 -.748E-14 0.000E+00 0.000E+00 0.000E+00 -.217E-18 -.702E-06 -.496E-10 -.122E-12
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 0.00000 1.78375 1.25733 0.000000 0.000000 0.000000
- 1.54477 0.89187 3.77198 0.000000 0.000000 0.000000
- -----------------------------------------------------------------------------------
- total drift: 0.000249 0.000000 0.000000
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ 0.481E-05 -.146E-03 0.123E-10 -.181E-05 -.220E-05 -.198E-13 -.347E-17 0.694E-17 -.108E-18 0.856E-07 0.398E-06 -.565E-12
+ 0.245E-03 0.146E-03 -.231E-10 0.181E-05 0.220E-05 0.198E-13 0.347E-17 -.694E-17 -.108E-18 -.787E-06 -.398E-06 0.444E-12
+ -----------------------------------------------------------------------------------------------
+ 0.250E-03 -.296E-10 -.109E-10 0.492E-14 -.748E-14 0.000E+00 0.000E+00 0.000E+00 -.217E-18 -.702E-06 -.496E-10 -.122E-12
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 1.78375 1.25733 0.000000 0.000000 0.000000
+ 1.54477 0.89187 3.77198 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000249 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -3.112940 eV
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -3.112940 eV
- energy without entropy= -3.108597 energy(sigma->0) = -3.110768
-
+ energy without entropy= -3.108597 energy(sigma->0) = -3.110768
+
--------------------------------------------------------------------------------------------------------
- POTLOK: cpu time 0.35: real time 0.34
+ POTLOK: cpu time 0.35: real time 0.34
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
-
- reached required accuracy - stopping structural energy minimisation
- writing wavefunctions
- LOOP+: cpu time 232.68: real time 62.77
- 4ORBIT: cpu time 0.00: real time 0.00
+
+ reached required accuracy - stopping structural energy minimisation
+ writing wavefunctions
+ LOOP+: cpu time 232.68: real time 62.77
+ 4ORBIT: cpu time 0.00: real time 0.00
- total amount of memory used by VASP on root node 52462. kBytes
+ total amount of memory used by VASP on root node 52462. kBytes
========================================================================
- base : 30000. kBytes
- nonlr-proj: 623. kBytes
- fftplans : 4448. kBytes
- grid : 10949. kBytes
- one-center: 32. kBytes
- wavefun : 6410. kBytes
-
+ base : 30000. kBytes
+ nonlr-proj: 623. kBytes
+ fftplans : 4448. kBytes
+ grid : 10949. kBytes
+ one-center: 32. kBytes
+ wavefun : 6410. kBytes
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 234.971
- User time (sec): 223.602
- System time (sec): 11.369
- Elapsed time (sec): 63.986
-
- Maximum memory used (kb): 55224.
- Average memory used (kb): 0.
-
- Minor page faults: 1574926
- Major page faults: 0
- Voluntary context switches: 1580
+
+
+ General timing and accounting informations for this job:
+ ========================================================
+
+ Total CPU time used (sec): 234.971
+ User time (sec): 223.602
+ System time (sec): 11.369
+ Elapsed time (sec): 63.986
+
+ Maximum memory used (kb): 55224.
+ Average memory used (kb): 0.
+
+ Minor page faults: 1574926
+ Major page faults: 0
+ Voluntary context switches: 1580