test/conditionanalyzer/mixed_conditions/tetragonal/OUTCAR in vasputils-0.0.12 vs test/conditionanalyzer/mixed_conditions/tetragonal/OUTCAR in vasputils-0.1.1
- old
+ new
@@ -1,1436 +1,1436 @@
- vasp.4.6.31 08Feb07 complex
- executed on LinuxIFC date 2010.11.30 18:24:43
- serial version
+ vasp.4.6.31 08Feb07 complex
+ executed on LinuxIFC date 2010.11.30 18:24:43
+ serial version
--------------------------------------------------------------------------------------------------------
- INCAR:
- POTCAR: PAW_GGA Li_sv 23Jan2001
- POTCAR: PAW_GGA N 31May2000
- POTCAR: PAW_GGA Li_sv 23Jan2001
- VRHFIN =Li: 1s2s2p
- LEXCH = 91
- EATOM = 203.0979 eV, 14.9273 Ry
-
- TITEL = PAW_GGA Li_sv 23Jan2001
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = .000 partial core radius
- POMASS = 7.010; ZVAL = 3.000 mass and valenz
- RCORE = 2.050 outmost cutoff radius
- RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
- ENMAX = 271.798; ENMIN = 203.849 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 428.394
- RMAX = 2.797 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 2.094 radius for radial grids
- RDEPT = 1.550 core radius for aug-charge
- QCUT = -4.470; QGAM = 8.939 optimization parameters
-
- Description
- l E TYP RCUT TYP RCUT
- 0 .000 23 1.550
- 0 .000 23 2.050
- 0 .000 23 1.550
- 0 .000 23 2.050
- 1 -.200 23 2.050
- 1 1.500 23 2.050
- 2 .000 7 1.550
- 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
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- POTCAR: PAW_GGA N 31May2000
- VRHFIN =N: s2p3
- LEXCH = 91
- EATOM = 265.0126 eV, 19.4779 Ry
-
- TITEL = PAW_GGA N 31May2000
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = .000 partial core radius
- POMASS = 14.001; ZVAL = 5.000 mass and valenz
- RCORE = 1.500 outmost cutoff radius
- RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 555.011
- DEXC = .000
- RMAX = 2.247 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.514 core radius for depl-charge
- QCUT = -5.562; QGAM = 11.124 optimization parameters
-
- Description
- l E TYP RCUT TYP RCUT
- 0 .000 23 1.200
- 0 .000 23 1.200
- 1 .000 23 1.500
- 1 .700 23 1.500
- 2 .000 7 1.500
- 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
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
+ INCAR:
+ POTCAR: PAW_GGA Li_sv 23Jan2001
+ POTCAR: PAW_GGA N 31May2000
+ POTCAR: PAW_GGA Li_sv 23Jan2001
+ VRHFIN =Li: 1s2s2p
+ LEXCH = 91
+ EATOM = 203.0979 eV, 14.9273 Ry
+
+ TITEL = PAW_GGA Li_sv 23Jan2001
+ LULTRA = F use ultrasoft PP ?
+ IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
+ RPACOR = .000 partial core radius
+ POMASS = 7.010; ZVAL = 3.000 mass and valenz
+ RCORE = 2.050 outmost cutoff radius
+ RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
+ ENMAX = 271.798; ENMIN = 203.849 eV
+ ICORE = 2 local potential
+ LCOR = T correct aug charges
+ LPAW = T paw PP
+ EAUG = 428.394
+ RMAX = 2.797 core radius for proj-oper
+ RAUG = 1.300 factor for augmentation sphere
+ RDEP = 2.094 radius for radial grids
+ RDEPT = 1.550 core radius for aug-charge
+ QCUT = -4.470; QGAM = 8.939 optimization parameters
+
+ Description
+ l E TYP RCUT TYP RCUT
+ 0 .000 23 1.550
+ 0 .000 23 2.050
+ 0 .000 23 1.550
+ 0 .000 23 2.050
+ 1 -.200 23 2.050
+ 1 1.500 23 2.050
+ 2 .000 7 1.550
+ 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
+ PAW grid and wavefunctions read in
+
+ number of l-projection operators is LMAX = 4
+ number of lm-projection operators is LMMAX = 8
+
+ POTCAR: PAW_GGA N 31May2000
+ VRHFIN =N: s2p3
+ LEXCH = 91
+ EATOM = 265.0126 eV, 19.4779 Ry
+
+ TITEL = PAW_GGA N 31May2000
+ LULTRA = F use ultrasoft PP ?
+ IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
+ RPACOR = .000 partial core radius
+ POMASS = 14.001; ZVAL = 5.000 mass and valenz
+ RCORE = 1.500 outmost cutoff radius
+ RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A)
+ ENMAX = 400.000; ENMIN = 300.000 eV
+ ICORE = 2 local potential
+ LCOR = T correct aug charges
+ LPAW = T paw PP
+ EAUG = 555.011
+ DEXC = .000
+ RMAX = 2.247 core radius for proj-oper
+ RAUG = 1.300 factor for augmentation sphere
+ RDEP = 1.514 core radius for depl-charge
+ QCUT = -5.562; QGAM = 11.124 optimization parameters
+
+ Description
+ l E TYP RCUT TYP RCUT
+ 0 .000 23 1.200
+ 0 .000 23 1.200
+ 1 .000 23 1.500
+ 1 .700 23 1.500
+ 2 .000 7 1.500
+ 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
+ PAW grid and wavefunctions read in
+
+ number of l-projection operators is LMAX = 4
+ number of lm-projection operators is LMMAX = 8
+
- -----------------------------------------------------------------------------
+ -----------------------------------------------------------------------------
| |
| 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 = 18.33
- optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry
- Optimized for a Real-space Cutoff 1.10 Angstroem
+ maximal supplied QI-value = 18.33
+ optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry
+ Optimized for a Real-space Cutoff 1.10 Angstroem
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 0 8 10.082 5.438 0.90E-05 0.22E-05 0.15E-07
- 0 8 10.082 24.328 0.12E-03 0.84E-05 0.77E-07
- 1 8 10.082 4.148 0.16E-03 0.60E-03 0.48E-06
- 1 8 10.082 13.052 0.17E-03 0.72E-03 0.57E-06
- Optimization of the real space projectors (new method)
+ l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
+ 0 8 10.082 5.438 0.90E-05 0.22E-05 0.15E-07
+ 0 8 10.082 24.328 0.12E-03 0.84E-05 0.77E-07
+ 1 8 10.082 4.148 0.16E-03 0.60E-03 0.48E-06
+ 1 8 10.082 13.052 0.17E-03 0.72E-03 0.57E-06
+ Optimization of the real space projectors (new method)
- maximal supplied QI-value = 25.13
- optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry
- Optimized for a Real-space Cutoff 1.21 Angstroem
+ maximal supplied QI-value = 25.13
+ optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry
+ Optimized for a Real-space Cutoff 1.21 Angstroem
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 0 9 10.053 4.485 0.21E-04 0.48E-05 0.37E-07
- 0 9 10.053 37.800 0.32E-04 0.22E-04 0.21E-06
- 1 9 10.053 2.485 0.86E-06 0.37E-05 0.57E-07
- 1 9 10.053 4.253 0.33E-03 0.18E-03 0.13E-05
- PAW_GGA Li_sv 23Jan2001 :
- energy of atom 1 EATOM= -203.0979
- kinetic energy error for atom= 0.0051 (will be added to EATOM!!)
- PAW_GGA N 31May2000 :
- energy of atom 2 EATOM= -265.0126
- kinetic energy error for atom= 0.0734 (will be added to EATOM!!)
-
- EXHCAR: internal setup
- exchange correlation table for LEXCH = 7
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
- POSCAR: Untitled (VASP)
- positions in direct lattice
- No initial velocities read in
-
+ l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
+ 0 9 10.053 4.485 0.21E-04 0.48E-05 0.37E-07
+ 0 9 10.053 37.800 0.32E-04 0.22E-04 0.21E-06
+ 1 9 10.053 2.485 0.86E-06 0.37E-05 0.57E-07
+ 1 9 10.053 4.253 0.33E-03 0.18E-03 0.13E-05
+ PAW_GGA Li_sv 23Jan2001 :
+ energy of atom 1 EATOM= -203.0979
+ kinetic energy error for atom= 0.0051 (will be added to EATOM!!)
+ PAW_GGA N 31May2000 :
+ energy of atom 2 EATOM= -265.0126
+ kinetic energy error for atom= 0.0734 (will be added to EATOM!!)
+
+ EXHCAR: internal setup
+ exchange correlation table for LEXCH = 7
+ RHO(1)= 0.500 N(1) = 2000
+ RHO(2)= 100.500 N(2) = 4000
+
+ POSCAR: Untitled (VASP)
+ positions in direct lattice
+ No initial velocities read in
+
--------------------------------------------------------------------------------------------------------
- ion position nearest neighbor table
- 1 0.000 0.000 0.500- 4 1.94 4 1.94
- 2 0.333 0.667 0.000- 3 2.11 4 2.11 4 2.11 4 2.11 3 2.11 3 2.11
- 3 0.667 0.333 0.000- 2 2.11 4 2.11 4 2.11 4 2.11 2 2.11 2 2.11
- 4 0.000 0.000 0.000- 1 1.94 1 1.94 2 2.11 3 2.11 3 2.11 2 2.11 3 2.11 2 2.11
+ ion position nearest neighbor table
+ 1 0.000 0.000 0.500- 4 1.94 4 1.94
+ 2 0.333 0.667 0.000- 3 2.11 4 2.11 4 2.11 4 2.11 3 2.11 3 2.11
+ 3 0.667 0.333 0.000- 2 2.11 4 2.11 4 2.11 4 2.11 2 2.11 2 2.11
+ 4 0.000 0.000 0.000- 1 1.94 1 1.94 2 2.11 3 2.11 3 2.11 2 2.11 3 2.11 2 2.11
-
- LATTYP: Found a hexagonal cell.
- ALAT = 3.6510000000
- C/A-ratio = 1.0649137223
- Lattice vectors:
+ LATTYP: Found a hexagonal cell.
+ ALAT = 3.6510000000
+ C/A-ratio = 1.0649137223
+
+ Lattice vectors:
+
+ A1 = ( 3.6510000000, 0.0000000000, 0.0000000000)
+ A2 = ( -1.8255000000, 3.1618587492, 0.0000000000)
+ A3 = ( 0.0000000000, 0.0000000000, 3.8880000000)
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
- A1 = ( 3.6510000000, 0.0000000000, 0.0000000000)
- A2 = ( -1.8255000000, 3.1618587492, 0.0000000000)
- A3 = ( 0.0000000000, 0.0000000000, 3.8880000000)
- 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 24 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 24 operations were pure point group operations)
+ out of a pool of 24 trial point group operations.
The static configuration has the point symmetry D_6h.
Analysis of symmetry for dynamics (positions and initial velocities):
- Subroutine DYNSYM returns: Found 24 space group operations
- (whereof 24 operations were pure point group operations)
- out of a pool of 24 trial space group operations
- (whereof 24 operations were pure point group operations)
- and found also 1 'primitive' translations
+ Subroutine DYNSYM returns: Found 24 space group operations
+ (whereof 24 operations were pure point group operations)
+ out of a pool of 24 trial space group operations
+ (whereof 24 operations were pure point group operations)
+ and found also 1 'primitive' translations
The dynamic configuration has the point symmetry D_6h.
Analysis of constrained symmetry for selective dynamics:
- Subroutine DYNSYM returns: Found 24 space group operations
- (whereof 24 operations were pure point group operations)
- out of a pool of 24 trial space group operations
- (whereof 24 operations were pure point group operations)
- and found also 1 'primitive' translations
+ Subroutine DYNSYM returns: Found 24 space group operations
+ (whereof 24 operations were pure point group operations)
+ out of a pool of 24 trial space group operations
+ (whereof 24 operations were pure point group operations)
+ and found also 1 'primitive' translations
The constrained configuration has the point symmetry D_6h.
-
-
- KPOINTS: Automatic mesh
+
+
+ KPOINTS: Automatic mesh
Automatic generation of k-mesh.
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 15 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.200000 0.000000 0.000000 6.000000
- 0.400000 0.000000 0.000000 6.000000
- 0.200000 0.200000 0.000000 6.000000
- 0.400000 0.200000 0.000000 6.000000
- 0.000000 0.000000 0.200000 2.000000
- 0.200000 0.000000 0.200000 12.000000
- 0.400000 0.000000 0.200000 12.000000
- 0.200000 0.200000 0.200000 12.000000
- 0.400000 0.200000 0.200000 12.000000
- 0.000000 0.000000 0.400000 2.000000
- 0.200000 0.000000 0.400000 12.000000
- 0.400000 0.000000 0.400000 12.000000
- 0.200000 0.200000 0.400000 12.000000
- 0.400000 0.200000 0.400000 12.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.054780 0.031627 0.000000 6.000000
- 0.109559 0.063254 0.000000 6.000000
- 0.054780 0.094881 0.000000 6.000000
- 0.109559 0.126508 0.000000 6.000000
- 0.000000 0.000000 0.051440 2.000000
- 0.054780 0.031627 0.051440 12.000000
- 0.109559 0.063254 0.051440 12.000000
- 0.054780 0.094881 0.051440 12.000000
- 0.109559 0.126508 0.051440 12.000000
- 0.000000 0.000000 0.102881 2.000000
- 0.054780 0.031627 0.102881 12.000000
- 0.109559 0.063254 0.102881 12.000000
- 0.054780 0.094881 0.102881 12.000000
- 0.109559 0.126508 0.102881 12.000000
-
+
+ Subroutine IBZKPT returns following result:
+ ===========================================
+
+ Found 15 irreducible k-points:
+
+ Following reciprocal coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.200000 0.000000 0.000000 6.000000
+ 0.400000 0.000000 0.000000 6.000000
+ 0.200000 0.200000 0.000000 6.000000
+ 0.400000 0.200000 0.000000 6.000000
+ 0.000000 0.000000 0.200000 2.000000
+ 0.200000 0.000000 0.200000 12.000000
+ 0.400000 0.000000 0.200000 12.000000
+ 0.200000 0.200000 0.200000 12.000000
+ 0.400000 0.200000 0.200000 12.000000
+ 0.000000 0.000000 0.400000 2.000000
+ 0.200000 0.000000 0.400000 12.000000
+ 0.400000 0.000000 0.400000 12.000000
+ 0.200000 0.200000 0.400000 12.000000
+ 0.400000 0.200000 0.400000 12.000000
+
+ Following cartesian coordinates:
+ Coordinates Weight
+ 0.000000 0.000000 0.000000 1.000000
+ 0.054780 0.031627 0.000000 6.000000
+ 0.109559 0.063254 0.000000 6.000000
+ 0.054780 0.094881 0.000000 6.000000
+ 0.109559 0.126508 0.000000 6.000000
+ 0.000000 0.000000 0.051440 2.000000
+ 0.054780 0.031627 0.051440 12.000000
+ 0.109559 0.063254 0.051440 12.000000
+ 0.054780 0.094881 0.051440 12.000000
+ 0.109559 0.126508 0.051440 12.000000
+ 0.000000 0.000000 0.102881 2.000000
+ 0.054780 0.031627 0.102881 12.000000
+ 0.109559 0.063254 0.102881 12.000000
+ 0.054780 0.094881 0.102881 12.000000
+ 0.109559 0.126508 0.102881 12.000000
+
--------------------------------------------------------------------------------------------------------
- Dimension of arrays:
- k-Points NKPTS = 15 number of bands NBANDS= 11
- number of dos NEDOS = 301 number of ions NIONS = 4
- non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
- total plane-waves NPLWV = 54432
- max r-space proj IRMAX = 8979 max aug-charges IRDMAX= 4278
- dimension x,y,z NGX = 36 NGY = 36 NGZ = 42
- dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 42
- support grid NGXF= 40 NGYF= 40 NGZF= 42
- ions per type = 3 1
- NGX,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.96 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 18.21, 18.21, 17.96 a.u.
+ Dimension of arrays:
+ k-Points NKPTS = 15 number of bands NBANDS= 11
+ number of dos NEDOS = 301 number of ions NIONS = 4
+ non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
+ total plane-waves NPLWV = 54432
+ max r-space proj IRMAX = 8979 max aug-charges IRDMAX= 4278
+ dimension x,y,z NGX = 36 NGY = 36 NGZ = 42
+ dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 42
+ support grid NGXF= 40 NGYF= 40 NGZF= 42
+ ions per type = 3 1
+ NGX,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.96 a.u.
+ NGXF,Y,Z is equivalent to a cutoff of 18.21, 18.21, 17.96 a.u.
- I would recommend the setting:
- dimension x,y,z NGX = 24 NGY = 24 NGZ = 25
- SYSTEM = Untitled (VASP)
- POSCAR = Untitled (VASP)
+ I would recommend the setting:
+ dimension x,y,z NGX = 24 NGY = 24 NGZ = 25
+ SYSTEM = Untitled (VASP)
+ POSCAR = Untitled (VASP)
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = high medium, high low
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 1 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- METAGGA= F non-selfconsistent MetaGGA calc.
+ Startparameter for this run:
+ NWRITE = 2 write-flag & timer
+ PREC = high medium, high low
+ ISTART = 0 job : 0-new 1-cont 2-samecut
+ ICHARG = 1 charge: 1-file 2-atom 10-const
+ ISPIN = 1 spin polarized calculation?
+ LNONCOLLINEAR = F non collinear calculations
+ LSORBIT = F spin-orbit coupling
+ INIWAV = 1 electr: 0-lowe 1-rand 2-diag
+ LASPH = F aspherical Exc in radial PAW
+ METAGGA= F non-selfconsistent MetaGGA calc.
- Electronic Relaxation 1
- ENCUT = 500.0 eV 29.40 Ry 5.42 a.u. 5.95 5.95 6.34*2*pi/ulx,y,z
- ENINI = 400.0 initial cutoff
- ENAUG = 555.0 eV augmentation charge cutoff
- NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
- EDIFF = 0.1E-04 stopping-criterion for ELM
- LREAL = T real-space projection
- LCOMPAT= F compatible to vasp.4.4
- LREAL_COMPAT= F compatible to vasp.4.5.1-3
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 1 Vosko Wilk Nusair interpolation
- ROPT = -0.00040 -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 = 2 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 29.40 Ry 5.42 a.u. 5.95 5.95 6.34*2*pi/ulx,y,z
+ ENINI = 400.0 initial cutoff
+ ENAUG = 555.0 eV augmentation charge cutoff
+ NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
+ EDIFF = 0.1E-04 stopping-criterion for ELM
+ LREAL = T real-space projection
+ LCOMPAT= F compatible to vasp.4.4
+ LREAL_COMPAT= F compatible to vasp.4.5.1-3
+ GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
+ LMAXPAW = -100 max onsite density
+ LMAXMIX = 2 max onsite mixed and CHGCAR
+ VOSKOWN= 1 Vosko Wilk Nusair interpolation
+ ROPT = -0.00040 -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 = 2 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 = 0.50 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= -0.305E-27a.u.
- NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
+ POTIM = 0.50 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= -0.305E-27a.u.
+ NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
+ PSTRESS= 0.0 pullay stress
- Mass of Ions in am
- POMASS = 7.01 14.00
- Ionic Valenz
- ZVAL = 3.00 5.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- NELECT = 14.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
+ Mass of Ions in am
+ POMASS = 7.01 14.00
+ Ionic Valenz
+ ZVAL = 3.00 5.00
+ Atomic Wigner-Seitz radii
+ RWIGS = -1.00 -1.00
+ NELECT = 14.0000 total number of electrons
+ NUPDOWN= -1.0000 fix difference up-down
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- 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
+ 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
- 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
+ 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 = 0.23E-06 absolut break condition
- DEPER = 0.30 relativ break condition
+ Intra band minimization:
+ WEIMIN = 0.0010 energy-eigenvalue tresh-hold
+ EBREAK = 0.23E-06 absolut break condition
+ DEPER = 0.30 relativ break condition
- TIME = 0.10 timestep for ELM
+ TIME = 0.10 timestep for ELM
- volume/ion in A,a.u. = 11.22 75.72
- Fermi-wavevector in a.u.,eV,Ry = 1.110258 16.771538 1.232673
+ volume/ion in A,a.u. = 11.22 75.72
+ Fermi-wavevector in a.u.,eV,Ry = 1.110258 16.771538 1.232673
- Second variation
- LSECVAR= F do a second variation
-
- Write flags
- LWAVE = T write WAVECAR
- LCHARG = T write CHGCAR
- LVTOT = F write LOCPOT, local potential
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
+ Second variation
+ LSECVAR= F do a second variation
+
+ Write flags
+ LWAVE = T write WAVECAR
+ LCHARG = T write CHGCAR
+ LVTOT = F write LOCPOT, local potential
+ LELF = F write electronic localiz. function (ELF)
+ LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
- Dipole corrections
- IDIPOL = 0 1-x, 2-y, 3-z
- LDIPOL = F correct potential
+ Dipole corrections
+ IDIPOL = 0 1-x, 2-y, 3-z
+ LDIPOL = F correct potential
--------------------------------------------------------------------------------------------------------
- conjugate gradient relaxation of ions
- using selective dynamics as specified on POSCAR
- charge density will be updated during run
- non-spin polarized calculation
- Variant of blocked Davidson
- Davidson routine will perform the subspace rotation
- performe 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 4
- 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
+ using selective dynamics as specified on POSCAR
+ charge density will be updated during run
+ non-spin polarized calculation
+ Variant of blocked Davidson
+ Davidson routine will perform the subspace rotation
+ performe 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 4
+ 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 : 400.00
- volume of cell : 44.88
- direct lattice vectors reciprocal lattice vectors
- 3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
- -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
- 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
+ energy-cutoff : 400.00
+ volume of cell : 44.88
+ direct lattice vectors reciprocal lattice vectors
+ 3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
+ -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
+ 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
- length of vectors
- 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
+ length of vectors
+ 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
-
- k-points in units of 2pi/SCALE and weight: Automatic mesh
- 0.00000000 0.00000000 0.00000000 0.008
- 0.05477951 0.03162697 0.00000000 0.048
- 0.10955902 0.06325393 0.00000000 0.048
- 0.05477951 0.09488090 0.00000000 0.048
- 0.10955902 0.12650787 0.00000000 0.048
- 0.00000000 0.00000000 0.05144033 0.016
- 0.05477951 0.03162697 0.05144033 0.096
- 0.10955902 0.06325393 0.05144033 0.096
- 0.05477951 0.09488090 0.05144033 0.096
- 0.10955902 0.12650787 0.05144033 0.096
- 0.00000000 0.00000000 0.10288066 0.016
- 0.05477951 0.03162697 0.10288066 0.096
- 0.10955902 0.06325393 0.10288066 0.096
- 0.05477951 0.09488090 0.10288066 0.096
- 0.10955902 0.12650787 0.10288066 0.096
-
- k-points in reciprocal lattice and weights: Automatic mesh
- 0.00000000 0.00000000 0.00000000 0.008
- 0.20000000 0.00000000 0.00000000 0.048
- 0.40000000 0.00000000 0.00000000 0.048
- 0.20000000 0.20000000 0.00000000 0.048
- 0.40000000 0.20000000 0.00000000 0.048
- 0.00000000 0.00000000 0.20000000 0.016
- 0.20000000 0.00000000 0.20000000 0.096
- 0.40000000 0.00000000 0.20000000 0.096
- 0.20000000 0.20000000 0.20000000 0.096
- 0.40000000 0.20000000 0.20000000 0.096
- 0.00000000 0.00000000 0.40000000 0.016
- 0.20000000 0.00000000 0.40000000 0.096
- 0.40000000 0.00000000 0.40000000 0.096
- 0.20000000 0.20000000 0.40000000 0.096
- 0.40000000 0.20000000 0.40000000 0.096
-
- position of ions in fractional coordinates (direct lattice)
- 0.00000000 0.00000000 0.50000000
- 0.33333333 0.66666667 0.00000000
- 0.66666667 0.33333333 0.00000000
- 0.00000000 0.00000000 0.00000000
-
- position of ions in cartesian coordinates (Angst):
- 0.00000000 0.00000000 1.94400000
- 0.00000000 2.10790583 0.00000000
- 1.82550000 1.05395292 0.00000000
- 0.00000000 0.00000000 0.00000000
-
+
+ k-points in units of 2pi/SCALE and weight: Automatic mesh
+ 0.00000000 0.00000000 0.00000000 0.008
+ 0.05477951 0.03162697 0.00000000 0.048
+ 0.10955902 0.06325393 0.00000000 0.048
+ 0.05477951 0.09488090 0.00000000 0.048
+ 0.10955902 0.12650787 0.00000000 0.048
+ 0.00000000 0.00000000 0.05144033 0.016
+ 0.05477951 0.03162697 0.05144033 0.096
+ 0.10955902 0.06325393 0.05144033 0.096
+ 0.05477951 0.09488090 0.05144033 0.096
+ 0.10955902 0.12650787 0.05144033 0.096
+ 0.00000000 0.00000000 0.10288066 0.016
+ 0.05477951 0.03162697 0.10288066 0.096
+ 0.10955902 0.06325393 0.10288066 0.096
+ 0.05477951 0.09488090 0.10288066 0.096
+ 0.10955902 0.12650787 0.10288066 0.096
+
+ k-points in reciprocal lattice and weights: Automatic mesh
+ 0.00000000 0.00000000 0.00000000 0.008
+ 0.20000000 0.00000000 0.00000000 0.048
+ 0.40000000 0.00000000 0.00000000 0.048
+ 0.20000000 0.20000000 0.00000000 0.048
+ 0.40000000 0.20000000 0.00000000 0.048
+ 0.00000000 0.00000000 0.20000000 0.016
+ 0.20000000 0.00000000 0.20000000 0.096
+ 0.40000000 0.00000000 0.20000000 0.096
+ 0.20000000 0.20000000 0.20000000 0.096
+ 0.40000000 0.20000000 0.20000000 0.096
+ 0.00000000 0.00000000 0.40000000 0.016
+ 0.20000000 0.00000000 0.40000000 0.096
+ 0.40000000 0.00000000 0.40000000 0.096
+ 0.20000000 0.20000000 0.40000000 0.096
+ 0.40000000 0.20000000 0.40000000 0.096
+
+ position of ions in fractional coordinates (direct lattice)
+ 0.00000000 0.00000000 0.50000000
+ 0.33333333 0.66666667 0.00000000
+ 0.66666667 0.33333333 0.00000000
+ 0.00000000 0.00000000 0.00000000
+
+ position of ions in cartesian coordinates (Angst):
+ 0.00000000 0.00000000 1.94400000
+ 0.00000000 2.10790583 0.00000000
+ 1.82550000 1.05395292 0.00000000
+ 0.00000000 0.00000000 0.00000000
+
--------------------------------------------------------------------------------------------------------
- k-point 1 : 0.00000.00000.0000 plane waves: 799
- k-point 2 : 0.20000.00000.0000 plane waves: 808
- k-point 3 : 0.40000.00000.0000 plane waves: 820
- k-point 4 : 0.20000.20000.0000 plane waves: 816
- k-point 5 : 0.40000.20000.0000 plane waves: 832
- k-point 6 : 0.00000.00000.2000 plane waves: 811
- k-point 7 : 0.20000.00000.2000 plane waves: 813
- k-point 8 : 0.40000.00000.2000 plane waves: 811
- k-point 9 : 0.20000.20000.2000 plane waves: 818
- k-point 10 : 0.40000.20000.2000 plane waves: 825
- k-point 11 : 0.00000.00000.4000 plane waves: 798
- k-point 12 : 0.20000.00000.4000 plane waves: 806
- k-point 13 : 0.40000.00000.4000 plane waves: 814
- k-point 14 : 0.20000.20000.4000 plane waves: 816
- k-point 15 : 0.40000.20000.4000 plane waves: 821
+ k-point 1 : 0.00000.00000.0000 plane waves: 799
+ k-point 2 : 0.20000.00000.0000 plane waves: 808
+ k-point 3 : 0.40000.00000.0000 plane waves: 820
+ k-point 4 : 0.20000.20000.0000 plane waves: 816
+ k-point 5 : 0.40000.20000.0000 plane waves: 832
+ k-point 6 : 0.00000.00000.2000 plane waves: 811
+ k-point 7 : 0.20000.00000.2000 plane waves: 813
+ k-point 8 : 0.40000.00000.2000 plane waves: 811
+ k-point 9 : 0.20000.20000.2000 plane waves: 818
+ k-point 10 : 0.40000.20000.2000 plane waves: 825
+ k-point 11 : 0.00000.00000.4000 plane waves: 798
+ k-point 12 : 0.20000.00000.4000 plane waves: 806
+ k-point 13 : 0.40000.00000.4000 plane waves: 814
+ k-point 14 : 0.20000.20000.4000 plane waves: 816
+ k-point 15 : 0.40000.20000.4000 plane waves: 821
- maximum number of plane-waves: 832
- maximal index in each direction:
- IXMAX= 5 IYMAX= 5 IZMAX= 6
- IXMIN= -6 IYMIN= -6 IZMIN= -6
+ maximum number of plane-waves: 832
+ maximal index in each direction:
+ IXMAX= 5 IYMAX= 5 IZMAX= 6
+ IXMIN= -6 IYMIN= -6 IZMIN= -6
- NGX is ok and might be reduce to 24
- NGY is ok and might be reduce to 24
- NGZ is ok and might be reduce to 26
- For storing wavefunctions 2.15 MBYTES are necessary
- For predicting wavefunctions 0.92 MBYTES are necessary
+ NGX is ok and might be reduce to 24
+ NGY is ok and might be reduce to 24
+ NGZ is ok and might be reduce to 26
+ For storing wavefunctions 2.15 MBYTES are necessary
+ For predicting wavefunctions 0.92 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
- NGX = 11 NGY = 11 NGZ = 13
- (NGX = 40 NGY = 40 NGZ = 42)
- gives a total of 1573 points
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 14.0000000 magnetization
- keeping initial charge density in first step
+ NGX = 11 NGY = 11 NGZ = 13
+ (NGX = 40 NGY = 40 NGZ = 42)
+ gives a total of 1573 points
+ initial charge density was supplied:
+ charge density of overlapping atoms calculated
+ number of electron 14.0000000 magnetization
+ keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
- Maximum index for non-local projection operator 8635
- Maximum index for augmentation-charges 3967 (set IRDMAX)
+ Maximum index for non-local projection operator 8635
+ Maximum index for augmentation-charges 3967 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
- First call to EWALD: gamma= 0.499
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
+ First call to EWALD: gamma= 0.499
+ Maximum number of real-space cells 3x 3x 3
+ Maximum number of reciprocal cells 3x 3x 3
- FEWALD: VPU time 0.00: CPU time 0.00
+ FEWALD: VPU time 0.00: CPU time 0.00
----------------------------------------- Iteration 1( 1) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.37: CPU time 5.37
- DOS : VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 5.48: CPU time 5.48
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.37: CPU time 5.37
+ DOS : VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 5.48: CPU time 5.48
- eigenvalue-minimisations : 330
- total energy-change (2. order) : 0.6417161E+02 (-0.7385601E+03)
- number of electron 14.0000000 magnetization
- augmentation part 14.0000000 magnetization
+ eigenvalue-minimisations : 330
+ total energy-change (2. order) : 0.6417161E+02 (-0.7385601E+03)
+ number of electron 14.0000000 magnetization
+ augmentation part 14.0000000 magnetization
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -169.03877593
- -V(xc)+E(xc) XCENC = 53.03593714
- PAW double counting = 283.13993436 -356.00879020
- entropy T*S EENTRO = -0.00492590
- eigenvalues EBANDS = -241.16988776
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = 64.17161363 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -169.03877593
+ -V(xc)+E(xc) XCENC = 53.03593714
+ PAW double counting = 283.13993436 -356.00879020
+ entropy T*S EENTRO = -0.00492590
+ eigenvalues EBANDS = -241.16988776
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = 64.17161363 eV
- energy without entropy = 64.17653954 energy(sigma->0) = 64.17407658
+ energy without entropy = 64.17653954 energy(sigma->0) = 64.17407658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
- EDDAV : VPU time 5.73: CPU time 5.73
- DOS : VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 5.73: CPU time 5.73
+ EDDAV : VPU time 5.73: CPU time 5.73
+ DOS : VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 5.73: CPU time 5.73
- eigenvalue-minimisations : 361
- total energy-change (2. order) :-0.7595454E+02 (-0.6917376E+02)
- number of electron 14.0000000 magnetization
- augmentation part 14.0000000 magnetization
+ eigenvalue-minimisations : 361
+ total energy-change (2. order) :-0.7595454E+02 (-0.6917376E+02)
+ number of electron 14.0000000 magnetization
+ augmentation part 14.0000000 magnetization
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -169.03877593
- -V(xc)+E(xc) XCENC = 53.03593714
- PAW double counting = 283.13993436 -356.00879020
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -317.12935498
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -11.78292768 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -169.03877593
+ -V(xc)+E(xc) XCENC = 53.03593714
+ PAW double counting = 283.13993436 -356.00879020
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -317.12935498
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -11.78292768 eV
- energy without entropy = -11.78292768 energy(sigma->0) = -11.78292768
+ energy without entropy = -11.78292768 energy(sigma->0) = -11.78292768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
- EDDAV : VPU time 6.21: CPU time 6.21
- DOS : VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 6.21: CPU time 6.21
+ EDDAV : VPU time 6.21: CPU time 6.21
+ DOS : VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 6.21: CPU time 6.21
- eigenvalue-minimisations : 402
- total energy-change (2. order) :-0.7783831E+01 (-0.7725892E+01)
- number of electron 14.0000000 magnetization
- augmentation part 14.0000000 magnetization
+ eigenvalue-minimisations : 402
+ total energy-change (2. order) :-0.7783831E+01 (-0.7725892E+01)
+ number of electron 14.0000000 magnetization
+ augmentation part 14.0000000 magnetization
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -169.03877593
- -V(xc)+E(xc) XCENC = 53.03593714
- PAW double counting = 283.13993436 -356.00879020
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -324.91318637
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -19.56675908 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -169.03877593
+ -V(xc)+E(xc) XCENC = 53.03593714
+ PAW double counting = 283.13993436 -356.00879020
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -324.91318637
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -19.56675908 eV
- energy without entropy = -19.56675908 energy(sigma->0) = -19.56675908
+ energy without entropy = -19.56675908 energy(sigma->0) = -19.56675908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
- EDDAV : VPU time 5.83: CPU time 5.83
- DOS : VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 5.83: CPU time 5.83
+ EDDAV : VPU time 5.83: CPU time 5.83
+ DOS : VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 5.83: CPU time 5.83
- eigenvalue-minimisations : 369
- total energy-change (2. order) :-0.1761451E+00 (-0.1759363E+00)
- number of electron 14.0000000 magnetization
- augmentation part 14.0000000 magnetization
+ eigenvalue-minimisations : 369
+ total energy-change (2. order) :-0.1761451E+00 (-0.1759363E+00)
+ number of electron 14.0000000 magnetization
+ augmentation part 14.0000000 magnetization
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -169.03877593
- -V(xc)+E(xc) XCENC = 53.03593714
- PAW double counting = 283.13993436 -356.00879020
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -325.08933144
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -19.74290414 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -169.03877593
+ -V(xc)+E(xc) XCENC = 53.03593714
+ PAW double counting = 283.13993436 -356.00879020
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -325.08933144
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -19.74290414 eV
- energy without entropy = -19.74290414 energy(sigma->0) = -19.74290414
+ energy without entropy = -19.74290414 energy(sigma->0) = -19.74290414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
- EDDAV : VPU time 5.93: CPU time 5.93
- DOS : VPU time 0.00: CPU time 0.00
- CHARGE: VPU time 0.33: CPU time 0.33
- MIXING: VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 6.26: CPU time 6.26
+ EDDAV : VPU time 5.93: CPU time 5.93
+ DOS : VPU time 0.00: CPU time 0.00
+ CHARGE: VPU time 0.33: CPU time 0.33
+ MIXING: VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 6.26: CPU time 6.26
- eigenvalue-minimisations : 378
- total energy-change (2. order) :-0.2190157E-02 (-0.2189949E-02)
- number of electron 14.0000043 magnetization
- augmentation part 4.1498513 magnetization
+ eigenvalue-minimisations : 378
+ total energy-change (2. order) :-0.2190157E-02 (-0.2189949E-02)
+ number of electron 14.0000043 magnetization
+ augmentation part 4.1498513 magnetization
- Broyden mixing:
- rms(total) = 0.98866E+00 rms(broyden)= 0.98789E+00
- rms(prec ) = 0.31917E+01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.98866E+00 rms(broyden)= 0.98789E+00
+ rms(prec ) = 0.31917E+01
+ weight for this iteration 100.00
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -169.03877593
- -V(xc)+E(xc) XCENC = 53.03593714
- PAW double counting = 283.13993436 -356.00879020
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -325.09152159
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -19.74509430 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -169.03877593
+ -V(xc)+E(xc) XCENC = 53.03593714
+ PAW double counting = 283.13993436 -356.00879020
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -325.09152159
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -19.74509430 eV
- energy without entropy = -19.74509430 energy(sigma->0) = -19.74509430
+ energy without entropy = -19.74509430 energy(sigma->0) = -19.74509430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.64: CPU time 5.64
- DOS : VPU time 0.00: CPU time 0.00
- CHARGE: VPU time 0.33: CPU time 0.33
- MIXING: VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 6.09: CPU time 6.09
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.64: CPU time 5.64
+ DOS : VPU time 0.00: CPU time 0.00
+ CHARGE: VPU time 0.33: CPU time 0.33
+ MIXING: VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 6.09: CPU time 6.09
- eigenvalue-minimisations : 354
- total energy-change (2. order) : 0.3892520E+01 (-0.2804809E+01)
- number of electron 14.0000040 magnetization
- augmentation part 3.9626336 magnetization
+ eigenvalue-minimisations : 354
+ total energy-change (2. order) : 0.3892520E+01 (-0.2804809E+01)
+ number of electron 14.0000040 magnetization
+ augmentation part 3.9626336 magnetization
- Broyden mixing:
- rms(total) = 0.47838E+00 rms(broyden)= 0.47719E+00
- rms(prec ) = 0.10246E+01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.47838E+00 rms(broyden)= 0.47719E+00
+ rms(prec ) = 0.10246E+01
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 0.6872
- 0.6872
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 0.6872
+ 0.6872
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -193.83262180
- -V(xc)+E(xc) XCENC = 54.65394052
- PAW double counting = 331.70398145 -404.79128423
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -297.80471244
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.85257458 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -193.83262180
+ -V(xc)+E(xc) XCENC = 54.65394052
+ PAW double counting = 331.70398145 -404.79128423
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -297.80471244
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.85257458 eV
- energy without entropy = -15.85257458 energy(sigma->0) = -15.85257458
+ energy without entropy = -15.85257458 energy(sigma->0) = -15.85257458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.48: CPU time 5.48
- DOS : VPU time 0.00: CPU time 0.00
- CHARGE: VPU time 0.32: CPU time 0.33
- MIXING: VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 5.92: CPU time 5.93
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.48: CPU time 5.48
+ DOS : VPU time 0.00: CPU time 0.00
+ CHARGE: VPU time 0.32: CPU time 0.33
+ MIXING: VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 5.92: CPU time 5.93
- eigenvalue-minimisations : 339
- total energy-change (2. order) : 0.1741105E+00 (-0.1173720E+00)
- number of electron 14.0000041 magnetization
- augmentation part 3.9846062 magnetization
+ eigenvalue-minimisations : 339
+ total energy-change (2. order) : 0.1741105E+00 (-0.1173720E+00)
+ number of electron 14.0000041 magnetization
+ augmentation part 3.9846062 magnetization
- Broyden mixing:
- rms(total) = 0.20150E+00 rms(broyden)= 0.20150E+00
- rms(prec ) = 0.50119E+00
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.20150E+00 rms(broyden)= 0.20150E+00
+ rms(prec ) = 0.50119E+00
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.8415
- 0.8204 2.8626
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.8415
+ 0.8204 2.8626
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -189.91075728
- -V(xc)+E(xc) XCENC = 54.28748646
- PAW double counting = 329.91354695 -403.14964944
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -301.03721264
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.67846403 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -189.91075728
+ -V(xc)+E(xc) XCENC = 54.28748646
+ PAW double counting = 329.91354695 -403.14964944
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -301.03721264
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.67846403 eV
- energy without entropy = -15.67846403 energy(sigma->0) = -15.67846403
+ energy without entropy = -15.67846403 energy(sigma->0) = -15.67846403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.93: CPU time 5.93
- DOS : VPU time 0.00: CPU time 0.00
- CHARGE: VPU time 0.33: CPU time 0.33
- MIXING: VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 6.38: CPU time 6.38
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.93: CPU time 5.93
+ DOS : VPU time 0.00: CPU time 0.00
+ CHARGE: VPU time 0.33: CPU time 0.33
+ MIXING: VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 6.38: CPU time 6.38
- eigenvalue-minimisations : 378
- total energy-change (2. order) : 0.1926915E-01 (-0.5667907E-01)
- number of electron 14.0000041 magnetization
- augmentation part 3.9777476 magnetization
+ eigenvalue-minimisations : 378
+ total energy-change (2. order) : 0.1926915E-01 (-0.5667907E-01)
+ number of electron 14.0000041 magnetization
+ augmentation part 3.9777476 magnetization
- Broyden mixing:
- rms(total) = 0.10530E+00 rms(broyden)= 0.10522E+00
- rms(prec ) = 0.20258E+00
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.10530E+00 rms(broyden)= 0.10522E+00
+ rms(prec ) = 0.20258E+00
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.3830
- 0.8443 1.1810 2.1236
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.3830
+ 0.8443 1.1810 2.1236
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -192.91580880
- -V(xc)+E(xc) XCENC = 54.25371519
- PAW double counting = 347.48441572 -420.86867251
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -297.83096641
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.65919488 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -192.91580880
+ -V(xc)+E(xc) XCENC = 54.25371519
+ PAW double counting = 347.48441572 -420.86867251
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -297.83096641
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.65919488 eV
- energy without entropy = -15.65919488 energy(sigma->0) = -15.65919488
+ energy without entropy = -15.65919488 energy(sigma->0) = -15.65919488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.64: CPU time 5.64
- DOS : VPU time 0.00: CPU time 0.00
- CHARGE: VPU time 0.33: CPU time 0.33
- MIXING: VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 6.10: CPU time 6.09
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.64: CPU time 5.64
+ DOS : VPU time 0.00: CPU time 0.00
+ CHARGE: VPU time 0.33: CPU time 0.33
+ MIXING: VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 6.10: CPU time 6.09
- eigenvalue-minimisations : 354
- total energy-change (2. order) : 0.1709503E-01 (-0.8172135E-02)
- number of electron 14.0000041 magnetization
- augmentation part 3.9735393 magnetization
+ eigenvalue-minimisations : 354
+ total energy-change (2. order) : 0.1709503E-01 (-0.8172135E-02)
+ number of electron 14.0000041 magnetization
+ augmentation part 3.9735393 magnetization
- Broyden mixing:
- rms(total) = 0.26618E-01 rms(broyden)= 0.26572E-01
- rms(prec ) = 0.65399E-01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.26618E-01 rms(broyden)= 0.26572E-01
+ rms(prec ) = 0.65399E-01
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7548
- 0.9090 0.9090 2.6007 2.6007
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.7548
+ 0.9090 0.9090 2.6007 2.6007
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -192.73205222
- -V(xc)+E(xc) XCENC = 54.29239422
- PAW double counting = 343.22736087 -416.46103878
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -298.18688586
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.64209986 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -192.73205222
+ -V(xc)+E(xc) XCENC = 54.29239422
+ PAW double counting = 343.22736087 -416.46103878
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -298.18688586
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.64209986 eV
- energy without entropy = -15.64209986 energy(sigma->0) = -15.64209986
+ energy without entropy = -15.64209986 energy(sigma->0) = -15.64209986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.75: CPU time 5.75
- DOS : VPU time 0.00: CPU time 0.00
- CHARGE: VPU time 0.33: CPU time 0.33
- MIXING: VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 6.20: CPU time 6.20
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.75: CPU time 5.75
+ DOS : VPU time 0.00: CPU time 0.00
+ CHARGE: VPU time 0.33: CPU time 0.33
+ MIXING: VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 6.20: CPU time 6.20
- eigenvalue-minimisations : 360
- total energy-change (2. order) :-0.5871712E-03 (-0.9194820E-03)
- number of electron 14.0000041 magnetization
- augmentation part 3.9758445 magnetization
+ eigenvalue-minimisations : 360
+ total energy-change (2. order) :-0.5871712E-03 (-0.9194820E-03)
+ number of electron 14.0000041 magnetization
+ augmentation part 3.9758445 magnetization
- Broyden mixing:
- rms(total) = 0.60937E-02 rms(broyden)= 0.60771E-02
- rms(prec ) = 0.22889E-01
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.60937E-02 rms(broyden)= 0.60771E-02
+ rms(prec ) = 0.22889E-01
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5572
- 2.7822 2.4437 0.9363 0.8468 0.7770
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.5572
+ 2.7822 2.4437 0.9363 0.8468 0.7770
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -192.71365414
- -V(xc)+E(xc) XCENC = 54.26431363
- PAW double counting = 344.05483115 -417.18667835
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -298.27962125
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.64268703 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -192.71365414
+ -V(xc)+E(xc) XCENC = 54.26431363
+ PAW double counting = 344.05483115 -417.18667835
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -298.27962125
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.64268703 eV
- energy without entropy = -15.64268703 energy(sigma->0) = -15.64268703
+ energy without entropy = -15.64268703 energy(sigma->0) = -15.64268703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.85: CPU time 5.85
- DOS : VPU time 0.00: CPU time 0.00
- CHARGE: VPU time 0.33: CPU time 0.33
- MIXING: VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 6.30: CPU time 6.30
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.85: CPU time 5.85
+ DOS : VPU time 0.00: CPU time 0.00
+ CHARGE: VPU time 0.33: CPU time 0.33
+ MIXING: VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 6.30: CPU time 6.30
- eigenvalue-minimisations : 368
- total energy-change (2. order) : 0.1682924E-03 (-0.5533940E-04)
- number of electron 14.0000041 magnetization
- augmentation part 3.9750828 magnetization
+ eigenvalue-minimisations : 368
+ total energy-change (2. order) : 0.1682924E-03 (-0.5533940E-04)
+ number of electron 14.0000041 magnetization
+ augmentation part 3.9750828 magnetization
- Broyden mixing:
- rms(total) = 0.15799E-02 rms(broyden)= 0.15798E-02
- rms(prec ) = 0.53439E-02
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.15799E-02 rms(broyden)= 0.15798E-02
+ rms(prec ) = 0.53439E-02
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6534
- 2.6544 2.6544 1.8028 1.0658 0.8714 0.8714
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.6534
+ 2.6544 2.6544 1.8028 1.0658 0.8714 0.8714
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -192.89382408
- -V(xc)+E(xc) XCENC = 54.27305921
- PAW double counting = 344.48987595 -417.62421972
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -298.10553201
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.64251873 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -192.89382408
+ -V(xc)+E(xc) XCENC = 54.27305921
+ PAW double counting = 344.48987595 -417.62421972
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -298.10553201
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.64251873 eV
- energy without entropy = -15.64251873 energy(sigma->0) = -15.64251873
+ energy without entropy = -15.64251873 energy(sigma->0) = -15.64251873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.76: CPU time 5.76
- DOS : VPU time 0.00: CPU time 0.00
- CHARGE: VPU time 0.33: CPU time 0.33
- MIXING: VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 6.21: CPU time 6.21
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.76: CPU time 5.76
+ DOS : VPU time 0.00: CPU time 0.00
+ CHARGE: VPU time 0.33: CPU time 0.33
+ MIXING: VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 6.21: CPU time 6.21
- eigenvalue-minimisations : 360
- total energy-change (2. order) :-0.1179810E-05 (-0.1081844E-04)
- number of electron 14.0000041 magnetization
- augmentation part 3.9746962 magnetization
+ eigenvalue-minimisations : 360
+ total energy-change (2. order) :-0.1179810E-05 (-0.1081844E-04)
+ number of electron 14.0000041 magnetization
+ augmentation part 3.9746962 magnetization
- Broyden mixing:
- rms(total) = 0.14135E-02 rms(broyden)= 0.14111E-02
- rms(prec ) = 0.31668E-02
- weight for this iteration 100.00
+ Broyden mixing:
+ rms(total) = 0.14135E-02 rms(broyden)= 0.14111E-02
+ rms(prec ) = 0.31668E-02
+ weight for this iteration 100.00
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6984
- 3.1932 2.5892 2.3531 0.9025 0.9025 0.8768 1.0717
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.6984
+ 3.1932 2.5892 2.3531 0.9025 0.9025 0.8768 1.0717
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -192.95548968
- -V(xc)+E(xc) XCENC = 54.27717940
- PAW double counting = 344.53786311 -417.68144132
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -298.03875336
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.64251991 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -192.95548968
+ -V(xc)+E(xc) XCENC = 54.27717940
+ PAW double counting = 344.53786311 -417.68144132
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -298.03875336
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.64251991 eV
- energy without entropy = -15.64251991 energy(sigma->0) = -15.64251991
+ energy without entropy = -15.64251991 energy(sigma->0) = -15.64251991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 5.34: CPU time 5.35
- DOS : VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 5.46: CPU time 5.47
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 5.34: CPU time 5.35
+ DOS : VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 5.46: CPU time 5.47
- eigenvalue-minimisations : 324
- total energy-change (2. order) : 0.2284290E-05 (-0.2823499E-05)
- number of electron 14.0000041 magnetization
- augmentation part 3.9746962 magnetization
+ eigenvalue-minimisations : 324
+ total energy-change (2. order) : 0.2284290E-05 (-0.2823499E-05)
+ number of electron 14.0000041 magnetization
+ augmentation part 3.9746962 magnetization
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 35.67025997
- Ewald energy TEWEN = -415.66973263
- -1/2 Hartree DENC = -192.95420239
- -V(xc)+E(xc) XCENC = 54.27665999
- PAW double counting = 344.52273529 -417.67036409
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -298.03546836
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.64251763 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 35.67025997
+ Ewald energy TEWEN = -415.66973263
+ -1/2 Hartree DENC = -192.95420239
+ -V(xc)+E(xc) XCENC = 54.27665999
+ PAW double counting = 344.52273529 -417.67036409
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -298.03546836
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.64251763 eV
- energy without entropy = -15.64251763 energy(sigma->0) = -15.64251763
+ energy without entropy = -15.64251763 energy(sigma->0) = -15.64251763
--------------------------------------------------------------------------------------------------------
- average (electrostatic) potential at core
- the test charge radii are 0.8577 0.7536
- (the norm of the test charge is 1.0000)
- 1 -14.9300 2 -15.2404 3 -15.2404 4 -66.0750
-
-
-
- E-fermi : 0.4142 XC(G=0): -8.6555 alpha+bet :-10.7236
- add alpha+bet to get absolut eigen values
+ average (electrostatic) potential at core
+ the test charge radii are 0.8577 0.7536
+ (the norm of the test charge is 1.0000)
+ 1 -14.9300 2 -15.2404 3 -15.2404 4 -66.0750
+
+
+
+ E-fermi : 0.4142 XC(G=0): -8.6555 alpha+bet :-10.7236
+ add alpha+bet to get absolut eigen values
- k-point 1 : 0.0000 0.0000 0.0000
- band No. band energies occupation
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- 2 -44.4469 2.00000
- 3 -44.3067 2.00000
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- band No. band energies occupation
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- k-point 4 : 0.2000 0.2000 0.0000
- band No. band energies occupation
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- 4 -11.4939 2.00000
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+ band No. band energies occupation
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- k-point 5 : 0.4000 0.2000 0.0000
- band No. band energies occupation
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- 3 -44.3072 2.00000
- 4 -11.4664 2.00000
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+ band No. band energies occupation
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- k-point 6 : 0.0000 0.0000 0.2000
- band No. band energies occupation
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- 3 -44.3072 2.00000
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+ band No. band energies occupation
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- k-point 7 : 0.2000 0.0000 0.2000
- band No. band energies occupation
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- band No. band energies occupation
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+ band No. band energies occupation
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- k-point 10 : 0.4000 0.2000 0.2000
- band No. band energies occupation
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+ band No. band energies occupation
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- k-point 11 : 0.0000 0.0000 0.4000
- band No. band energies occupation
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- band No. band energies occupation
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- k-point 13 : 0.4000 0.0000 0.4000
- band No. band energies occupation
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- k-point 14 : 0.2000 0.2000 0.4000
- band No. band energies occupation
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- k-point 15 : 0.4000 0.2000 0.4000
- band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
x 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001
x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
y 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001
y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
z 10.0253 5.1290 3.0778 0.8111 0.5492 0.0331 0.0258 -0.0192 -0.0053 -0.0031
z -0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
z 0.0000 0.0000
- total charge-density along one line
+ total charge-density along one line
x 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009
x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
x 0.0000
y 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009
y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
y 0.0000
z 14.0000 6.4846 5.9943 1.5402 1.6032 0.2066 0.1323 -0.0168 -0.0194 -0.0040
z 0.0027 0.0003 -0.0010 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000
z 0.0000 0.0000
-
- pseudopotential strength for first ion, spin component: 1
+
+ pseudopotential strength for first ion, spin component: 1
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- total augmentation occupancy for first ion, spin component: 1
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- 0.199 1.235 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
- CHARGE: VPU time 0.33: CPU time 0.33
- FORLOC: VPU time 0.01: CPU time 0.01
- FORNL : VPU time 2.12: CPU time 2.12
- STRESS: VPU time 6.35: CPU time 6.35
- FORHAR: VPU time 0.02: CPU time 0.02
- MIXING: VPU time 0.01: CPU time 0.00
+ CHARGE: VPU time 0.33: CPU time 0.33
+ FORLOC: VPU time 0.01: CPU time 0.01
+ FORNL : VPU time 2.12: CPU time 2.12
+ STRESS: VPU time 6.35: CPU time 6.35
+ FORHAR: VPU time 0.02: CPU time 0.02
+ MIXING: VPU time 0.01: CPU time 0.00
--------------------------------------------------------------------------------------------------------
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -15.642518 eV
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -15.642518 eV
- energy without entropy= -15.642518 energy(sigma->0) = -15.642518
-
+ energy without entropy= -15.642518 energy(sigma->0) = -15.642518
+
- FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
- Direction X Y Z XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 35.67 35.67 35.67
- Ewald -100.82 -100.82 -214.04 0.00 0.00 0.00
- Hartree 92.72 92.72 7.54 0.00 0.00 0.00
- E(xc) -58.30 -58.30 -58.37 0.00 0.00 0.00
- Local -33.89 -33.89 165.29 0.00 0.00 0.00
- n-local -71.02 -71.23 -70.58 0.19 0.44 0.44
- augment -25.95 -25.95 -25.85 0.00 0.00 0.00
- Kinetic 159.88 162.58 159.90 -3.65 -2.55 -2.48
- -------------------------------------------------------------------------------------
- Total -0.46 -0.46 -0.43 0.00 0.00 0.00
- in kB -16.26 -16.26 -15.34 0.00 0.00 0.00
- external pressure = -15.95 kB Pullay stress = 0.00 kB
+ FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
+ Direction X Y Z XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 35.67 35.67 35.67
+ Ewald -100.82 -100.82 -214.04 0.00 0.00 0.00
+ Hartree 92.72 92.72 7.54 0.00 0.00 0.00
+ E(xc) -58.30 -58.30 -58.37 0.00 0.00 0.00
+ Local -33.89 -33.89 165.29 0.00 0.00 0.00
+ n-local -71.02 -71.23 -70.58 0.19 0.44 0.44
+ augment -25.95 -25.95 -25.85 0.00 0.00 0.00
+ Kinetic 159.88 162.58 159.90 -3.65 -2.55 -2.48
+ -------------------------------------------------------------------------------------
+ Total -0.46 -0.46 -0.43 0.00 0.00 0.00
+ in kB -16.26 -16.26 -15.34 0.00 0.00 0.00
+ external pressure = -15.95 kB Pullay stress = 0.00 kB
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 400.00
- volume of cell : 44.88
- direct lattice vectors reciprocal lattice vectors
- 3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
- -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
- 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 44.88
+ direct lattice vectors reciprocal lattice vectors
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+ -1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
+ 0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
- length of vectors
- 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
+ length of vectors
+ 3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- -.301E-14 0.343E-14 -.768E-14 0.138E-14 -.429E-15 0.235E-14 0.134E-23 0.232E-23 -.224E-24 -.130E-14 -.329E-14 -.186E-14
- 0.717E-05 0.203E-04 -.980E-15 -.364E-11 0.212E-11 -.349E-15 -.545E-17 -.728E-17 0.652E-19 0.742E-07 0.200E-05 0.424E-14
- -.717E-05 -.203E-04 -.153E-14 0.364E-11 -.213E-11 -.350E-15 0.920E-17 0.534E-17 -.263E-19 -.742E-07 -.200E-05 0.590E-14
- -.145E-13 -.162E-14 -.746E-14 -.119E-14 0.312E-14 -.159E-14 0.470E-24 -.283E-23 0.168E-24 0.458E-17 -.102E-13 0.127E-13
- -----------------------------------------------------------------------------------------------
- -.211E-14 0.102E-14 -.176E-13 -.296E-15 0.102E-15 0.629E-16 0.375E-17 -.193E-17 0.390E-19 -.453E-14 -.182E-13 0.210E-13
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 0.00000 0.00000 1.94400 0.000000 0.000000 0.000000
- 0.00000 2.10791 0.00000 0.000000 0.000000 0.000000
- 1.82550 1.05395 0.00000 0.000000 0.000000 0.000000
- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
- -----------------------------------------------------------------------------------
- total drift: 0.000000 0.000000 0.000000
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ -.301E-14 0.343E-14 -.768E-14 0.138E-14 -.429E-15 0.235E-14 0.134E-23 0.232E-23 -.224E-24 -.130E-14 -.329E-14 -.186E-14
+ 0.717E-05 0.203E-04 -.980E-15 -.364E-11 0.212E-11 -.349E-15 -.545E-17 -.728E-17 0.652E-19 0.742E-07 0.200E-05 0.424E-14
+ -.717E-05 -.203E-04 -.153E-14 0.364E-11 -.213E-11 -.350E-15 0.920E-17 0.534E-17 -.263E-19 -.742E-07 -.200E-05 0.590E-14
+ -.145E-13 -.162E-14 -.746E-14 -.119E-14 0.312E-14 -.159E-14 0.470E-24 -.283E-23 0.168E-24 0.458E-17 -.102E-13 0.127E-13
+ -----------------------------------------------------------------------------------------------
+ -.211E-14 0.102E-14 -.176E-13 -.296E-15 0.102E-15 0.629E-16 0.375E-17 -.193E-17 0.390E-19 -.453E-14 -.182E-13 0.210E-13
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 1.94400 0.000000 0.000000 0.000000
+ 0.00000 2.10791 0.00000 0.000000 0.000000 0.000000
+ 1.82550 1.05395 0.00000 0.000000 0.000000 0.000000
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
-
- reached required accuracy - stopping structural energy minimisation
- writing wavefunctions
- LOOP+: VPU time 87.08: CPU time 87.10
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 88.466
- User time (sec): 82.753
- System time (sec): 5.712
- Elapsed time (sec): 88.482
-
- Maximum memory used (kb): 38484.
- Average memory used (kb): 0.
-
- Minor page faults: 2000861
- Major page faults: 0
- Voluntary context switches: 0
+
+ reached required accuracy - stopping structural energy minimisation
+ writing wavefunctions
+ LOOP+: VPU time 87.08: CPU time 87.10
+
+
+ General timing and accounting informations for this job:
+ ========================================================
+
+ Total CPU time used (sec): 88.466
+ User time (sec): 82.753
+ System time (sec): 5.712
+ Elapsed time (sec): 88.482
+
+ Maximum memory used (kb): 38484.
+ Average memory used (kb): 0.
+
+ Minor page faults: 2000861
+ Major page faults: 0
+ Voluntary context switches: 0