vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.11 23:51:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.011 0.460 0.071- 3 2.32 18 2.39 12 2.39 22 2.42
2 0.008 0.538 0.443- 43 1.67 4 2.33 11 2.34 23 2.36
3 0.248 0.463 0.203- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.253 0.543 0.317- 44 1.66 2 2.33 21 2.33 3 2.37
5 0.998 0.235 0.436- 6 2.29 25 2.29 16 2.33
6 0.248 0.235 0.321- 5 2.29 24 2.29 8 2.33
7 0.998 0.308 0.067- 8 2.34 27 2.34 18 2.37
8 0.248 0.308 0.190- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.998 0.385 0.440- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.248 0.385 0.317- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.008 0.461 0.562- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.004 0.539 0.951- 45 1.65 14 2.31 33 2.36 1 2.39
13 0.253 0.466 0.696- 11 2.37 30 2.38 19 2.44 14 2.44
14 0.241 0.546 0.821- 41 1.71 12 2.31 31 2.34 13 2.44
15 0.248 0.235 0.821- 34 2.29 17 2.33
16 0.998 0.308 0.567- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.248 0.308 0.690- 15 2.33 16 2.34 19 2.37
18 0.998 0.385 0.940- 19 2.34 38 2.34 7 2.37 1 2.39
19 0.248 0.385 0.817- 18 2.34 37 2.34 17 2.37 13 2.44
20 0.484 0.462 0.069- 3 2.32 37 2.41 22 2.43 31 2.44
21 0.506 0.543 0.435- 42 1.69 4 2.33 23 2.34 30 2.39
22 0.747 0.461 0.193- 23 2.34 29 2.34 1 2.42 20 2.43
23 0.759 0.537 0.316- 46 1.73 21 2.34 22 2.34 2 2.36
24 0.498 0.235 0.436- 6 2.29 25 2.29
25 0.748 0.235 0.321- 5 2.29 24 2.29 27 2.33
26 0.498 0.308 0.067- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.748 0.308 0.190- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.498 0.385 0.440- 10 2.34 29 2.34 30 2.39
29 0.748 0.385 0.317- 9 2.34 28 2.34 22 2.34 27 2.37
30 0.494 0.464 0.558- 32 2.32 13 2.38 28 2.39 21 2.39
31 0.487 0.544 0.949- 47 1.68 14 2.34 33 2.38 20 2.44
32 0.749 0.460 0.673- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.746 0.523 0.838- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.498 0.235 0.936- 15 2.29 35 2.29 26 2.33
35 0.748 0.235 0.821- 34 2.29 36 2.33
36 0.748 0.308 0.690- 35 2.33 16 2.34 38 2.37
37 0.498 0.385 0.940- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.748 0.385 0.817- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.201 0.671 0.776- 41 1.65 49 1.84 65 2.04 63 2.04
40 0.595 0.660 0.525- 42 1.60 66 1.94 64 2.01
41 0.209 0.606 0.752- 39 1.65 14 1.71
42 0.512 0.603 0.500- 40 1.60 21 1.69
43 0.991 0.589 0.541- 57 0.98 2 1.67
44 0.238 0.600 0.240- 58 0.99 4 1.66
45 0.011 0.593 0.035- 59 0.99 12 1.65
46 0.756 0.589 0.213- 60 0.99 23 1.73
47 0.483 0.595 0.047- 61 1.00 31 1.68
48 0.730 0.461 0.909- 62 1.00 33 1.74 38 2.18
49 0.165 0.704 0.627- 52 1.08 54 1.09 51 1.16 39 1.84
50 0.515 0.747 0.525- 56 1.03 55 1.03 53 1.08
51 0.221 0.722 0.537- 49 1.16
52 0.027 0.700 0.610- 49 1.08
53 0.606 0.780 0.514- 50 1.08
54 0.197 0.746 0.635- 49 1.09
55 0.452 0.745 0.441- 50 1.03
56 0.459 0.750 0.611- 50 1.03
57 0.075 0.592 0.609- 43 0.98
58 0.304 0.603 0.162- 44 0.99
59 0.929 0.595 0.105- 45 0.99
60 0.759 0.623 0.257- 46 0.99
61 0.585 0.596 0.104- 47 1.00
62 0.759 0.461 0.999- 48 1.00
63 0.422 0.696 0.863- 39 2.04
64 0.750 0.678 0.381- 40 2.01
65 0.007 0.696 0.891- 39 2.04
66 0.729 0.655 0.677- 40 1.94
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.010619920 0.460368310 0.071098930
0.008075690 0.537941710 0.443043370
0.247813400 0.463225050 0.203450980
0.252888050 0.543331120 0.316892720
0.997551000 0.235272650 0.436059040
0.247551000 0.235272650 0.321073640
0.997551000 0.308190010 0.066676180
0.247551000 0.308190010 0.190456500
0.997551000 0.384694140 0.440288630
0.247551000 0.384694140 0.316844050
0.008476680 0.460822880 0.562419660
0.003843940 0.539319100 0.950730300
0.252893060 0.466001110 0.695899800
0.241064960 0.546144060 0.820843450
0.247551000 0.235272650 0.821073640
0.997551000 0.308190010 0.566676180
0.247551000 0.308190010 0.690456500
0.997551000 0.384694140 0.940288630
0.247551000 0.384694140 0.816844050
0.483594560 0.462126740 0.068816310
0.506365900 0.542672480 0.435362950
0.746870240 0.460558870 0.193368970
0.758976120 0.536632210 0.315507710
0.497551000 0.235272650 0.436059040
0.747551000 0.235272650 0.321073640
0.497551000 0.308190010 0.066676180
0.747551000 0.308190010 0.190456500
0.497551000 0.384694140 0.440288630
0.747551000 0.384694140 0.316844050
0.493881380 0.464369540 0.557787910
0.486528160 0.543744430 0.949143100
0.748507930 0.459630150 0.672582720
0.745510800 0.522641900 0.838389640
0.497551000 0.235272650 0.936059040
0.747551000 0.235272650 0.821073640
0.747551000 0.308190010 0.690456500
0.497551000 0.384694140 0.940288630
0.747551000 0.384694140 0.816844050
0.201083940 0.670640380 0.776016920
0.595114550 0.660298890 0.525204870
0.209402290 0.606203680 0.751507150
0.512080940 0.603367480 0.500071580
0.991389430 0.588503990 0.540624470
0.238026590 0.599561100 0.239538140
0.011168460 0.593380910 0.034905910
0.755779920 0.588820600 0.212685320
0.483235070 0.595013270 0.047042240
0.730476260 0.461147480 0.909253430
0.164839730 0.703926310 0.627369870
0.515404130 0.747375240 0.525237190
0.220575420 0.721929690 0.536826100
0.027039880 0.700393750 0.609761830
0.605706930 0.779768260 0.513965790
0.196520260 0.745619530 0.635418300
0.451955500 0.745460170 0.441125500
0.458766400 0.750237070 0.610943760
0.075160580 0.591648110 0.608942460
0.304025300 0.602803480 0.161683600
0.929249830 0.595459510 0.104973000
0.758805660 0.622982280 0.257078650
0.584638330 0.595563030 0.104485460
0.759066950 0.461499760 0.999381160
0.421702430 0.696326190 0.862899460
0.750049910 0.677871250 0.381476040
0.006991840 0.695917240 0.890677470
0.728571410 0.654893390 0.677087890
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 162
number of dos NEDOS = 301 number of ions NIONS = 66
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 8 2 12 4
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 35.45
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 256.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.15E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.87 215.05
Fermi-wavevector in a.u.,A,eV,Ry = 0.811316 1.533165 8.955817 0.658234
Thomas-Fermi vector in A = 1.920653
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-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 34
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.01061992 0.46036831 0.07109893
0.00807569 0.53794171 0.44304337
0.24781340 0.46322505 0.20345098
0.25288805 0.54333112 0.31689272
0.99755100 0.23527265 0.43605904
0.24755100 0.23527265 0.32107364
0.99755100 0.30819001 0.06667618
0.24755100 0.30819001 0.19045650
0.99755100 0.38469414 0.44028863
0.24755100 0.38469414 0.31684405
0.00847668 0.46082288 0.56241966
0.00384394 0.53931910 0.95073030
0.25289306 0.46600111 0.69589980
0.24106496 0.54614406 0.82084345
0.24755100 0.23527265 0.82107364
0.99755100 0.30819001 0.56667618
0.24755100 0.30819001 0.69045650
0.99755100 0.38469414 0.94028863
0.24755100 0.38469414 0.81684405
0.48359456 0.46212674 0.06881631
0.50636590 0.54267248 0.43536295
0.74687024 0.46055887 0.19336897
0.75897612 0.53663221 0.31550771
0.49755100 0.23527265 0.43605904
0.74755100 0.23527265 0.32107364
0.49755100 0.30819001 0.06667618
0.74755100 0.30819001 0.19045650
0.49755100 0.38469414 0.44028863
0.74755100 0.38469414 0.31684405
0.49388138 0.46436954 0.55778791
0.48652816 0.54374443 0.94914310
0.74850793 0.45963015 0.67258272
0.74551080 0.52264190 0.83838964
0.49755100 0.23527265 0.93605904
0.74755100 0.23527265 0.82107364
0.74755100 0.30819001 0.69045650
0.49755100 0.38469414 0.94028863
0.74755100 0.38469414 0.81684405
0.20108394 0.67064038 0.77601692
0.59511455 0.66029889 0.52520487
0.20940229 0.60620368 0.75150715
0.51208094 0.60336748 0.50007158
0.99138943 0.58850399 0.54062447
0.23802659 0.59956110 0.23953814
0.01116846 0.59338091 0.03490591
0.75577992 0.58882060 0.21268532
0.48323507 0.59501327 0.04704224
0.73047626 0.46114748 0.90925343
0.16483973 0.70392631 0.62736987
0.51540413 0.74737524 0.52523719
0.22057542 0.72192969 0.53682610
0.02703988 0.70039375 0.60976183
0.60570693 0.77976826 0.51396579
0.19652026 0.74561953 0.63541830
0.45195550 0.74546017 0.44112550
0.45876640 0.75023707 0.61094376
0.07516058 0.59164811 0.60894246
0.30402530 0.60280348 0.16168360
0.92924983 0.59545951 0.10497300
0.75880566 0.62298228 0.25707865
0.58463833 0.59556303 0.10448546
0.75906695 0.46149976 0.99938116
0.42170243 0.69632619 0.86289946
0.75004991 0.67787125 0.38147604
0.00699184 0.69591724 0.89067747
0.72857141 0.65489339 0.67708789
position of ions in cartesian coordinates (Angst):
0.08138151 11.65937989 0.77051759
0.06188482 13.62401934 4.80137619
1.89901887 11.73173026 2.20485117
1.93790642 13.76051261 3.43424880
7.64433307 5.95856219 4.72568519
1.89700807 5.95856219 3.47955852
7.64433307 7.80528183 0.72258710
1.89700807 7.80528183 2.06402661
7.64433307 9.74284073 4.77152236
1.89700807 9.74284073 3.43372135
0.06495765 11.67089242 6.09508808
0.02945650 13.65890339 10.30331145
1.93794481 11.80203731 7.54164707
1.84730489 13.83175369 8.89569389
1.89700807 5.95856219 8.89818852
7.64433307 7.80528183 6.14121710
1.89700807 7.80528183 7.48265661
7.64433307 9.74284073 10.19015236
1.89700807 9.74284073 8.85235135
3.70583347 11.70391424 0.74578024
3.88033253 13.74383176 4.71814148
5.72334134 11.66420605 2.09558980
5.81610991 13.59085468 3.41923909
3.81278307 5.95856219 4.72568519
5.72855807 5.95856219 3.47955852
3.81278307 7.80528183 0.72258710
5.72855807 7.80528183 2.06402661
3.81278307 9.74284073 4.77152236
5.72855807 9.74284073 3.43372135
3.78466240 11.76071584 6.04489261
3.72831394 13.77098018 10.28611055
5.73589112 11.64068510 7.28895381
5.71292381 13.23653329 9.08584651
3.81278307 5.95856219 10.14431519
5.72855807 5.95856219 8.89818852
5.72855807 7.80528183 7.48265661
3.81278307 9.74284073 10.19015236
5.72855807 9.74284073 8.85235135
1.54092634 16.98477239 8.40989713
4.56042231 16.72286175 5.69178173
1.60467069 15.35283564 8.14427838
3.92412745 15.28100547 5.41940573
7.59711634 14.90456975 5.85888794
1.82402156 15.18460433 2.59593710
0.08558503 15.02808360 0.37828442
5.79161710 14.91258828 2.30492611
3.70307866 15.06942508 0.50980899
5.59771263 11.67911331 9.85381583
1.26318333 17.82777851 6.79897040
3.94959339 18.92817480 5.69213199
1.69029150 18.28373571 5.81772402
0.20720930 17.73831219 6.60814749
4.64159278 19.74856691 5.56998090
1.50595440 18.88370934 6.88619333
3.46338019 18.87967336 4.78059174
3.51557280 19.00065408 6.62095637
0.57596304 14.98419836 6.59926776
2.32977628 15.26672150 1.75220721
7.12093437 15.08072664 1.13761969
5.81480365 15.77777382 2.78602817
4.48014199 15.08334841 1.13233610
5.81680594 11.68803522 10.83055347
3.23154789 17.63529635 9.35146580
5.74770747 17.16790285 4.13415503
0.05357917 17.62493920 9.65250332
5.58311557 16.58596097 7.33777751
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 701541. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6136. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 202. kBytes
wavefun : 401998. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 256.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1395
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1439697E+04 (-0.8350126E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36380.85202893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.33576072
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = 0.01464327
eigenvalues EBANDS = -307.30270649
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1439.69652371 eV
energy without entropy = 1439.68188045 energy(sigma->0) = 1439.69164262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1548411E+04 (-0.1481941E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36380.85202893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.33576072
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.02425980
eigenvalues EBANDS = -1855.67486392
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.71453678 eV
energy without entropy = -108.69027698 energy(sigma->0) = -108.70645018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2389820E+03 (-0.2357587E+03)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36380.85202893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.33576072
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00613515
eigenvalues EBANDS = -2094.67502681
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.69657502 eV
energy without entropy = -347.69043987 energy(sigma->0) = -347.69452997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1129948E+02 (-0.1124064E+02)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36380.85202893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.33576072
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01122586
eigenvalues EBANDS = -2105.96941477
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.99605369 eV
energy without entropy = -358.98482784 energy(sigma->0) = -358.99231174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3947131E+00 (-0.3944285E+00)
number of electron 256.0000163 magnetization
augmentation part -6.2840918 magnetization
Broyden mixing:
rms(total) = 0.36545E+01 rms(broyden)= 0.36529E+01
rms(prec ) = 0.37998E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36380.85202893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.33576072
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01144480
eigenvalues EBANDS = -2106.36390896
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.39076682 eV
energy without entropy = -359.37932202 energy(sigma->0) = -359.38695189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2262932E+02 (-0.7687205E+01)
number of electron 256.0000137 magnetization
augmentation part -7.1125347 magnetization
Broyden mixing:
rms(total) = 0.21221E+01 rms(broyden)= 0.21216E+01
rms(prec ) = 0.21591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
1.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36668.92896007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1.27533146
PAW double counting = 13341.14284922 -12658.33917472
entropy T*S EENTRO = -0.01132470
eigenvalues EBANDS = -1806.88025649
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.76144623 eV
energy without entropy = -336.75012153 energy(sigma->0) = -336.75767133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1664085E+00 (-0.2310572E+01)
number of electron 256.0000130 magnetization
augmentation part -7.6202063 magnetization
Broyden mixing:
rms(total) = 0.10661E+01 rms(broyden)= 0.10658E+01
rms(prec ) = 0.11143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
1.2206 1.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36708.95396700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.65163772
PAW double counting = 20044.01331499 -19362.65114486
entropy T*S EENTRO = 0.00136522
eigenvalues EBANDS = -1771.51981279
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.92785473 eV
energy without entropy = -336.92921995 energy(sigma->0) = -336.92830980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.5254670E+00 (-0.4158618E+00)
number of electron 256.0000134 magnetization
augmentation part -7.4752706 magnetization
Broyden mixing:
rms(total) = 0.56882E+00 rms(broyden)= 0.56878E+00
rms(prec ) = 0.63230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
1.8061 0.9077 0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36763.18705051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.87424881
PAW double counting = 22806.19286381 -22124.92632703
entropy T*S EENTRO = -0.02781185
eigenvalues EBANDS = -1717.85906299
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.40238778 eV
energy without entropy = -336.37457593 energy(sigma->0) = -336.39311716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2992439E+00 (-0.2591376E+00)
number of electron 256.0000135 magnetization
augmentation part -7.3738598 magnetization
Broyden mixing:
rms(total) = 0.31554E+00 rms(broyden)= 0.31552E+00
rms(prec ) = 0.34722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.4843 1.0496 1.0496 0.5473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36757.01846861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.46355446
PAW double counting = 24053.37945243 -23372.35007759
entropy T*S EENTRO = -0.01800025
eigenvalues EBANDS = -1725.09035628
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.10314386 eV
energy without entropy = -336.08514361 energy(sigma->0) = -336.09714378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1347105E+00 (-0.3862034E-01)
number of electron 256.0000135 magnetization
augmentation part -7.3550127 magnetization
Broyden mixing:
rms(total) = 0.10763E+00 rms(broyden)= 0.10762E+00
rms(prec ) = 0.11961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.5000 1.1614 1.1614 0.9042 0.5409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36799.58732248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.52738809
PAW double counting = 25511.68731740 -24830.96731755
entropy T*S EENTRO = -0.04399650
eigenvalues EBANDS = -1684.11525427
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96843333 eV
energy without entropy = -335.92443683 energy(sigma->0) = -335.95376783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1632153E-01 (-0.3241204E-01)
number of electron 256.0000134 magnetization
augmentation part -7.4154638 magnetization
Broyden mixing:
rms(total) = 0.11405E+00 rms(broyden)= 0.11401E+00
rms(prec ) = 0.12684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
2.4761 1.1212 1.1212 1.0304 0.5402 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36811.64826572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.83234568
PAW double counting = 25486.18946890 -24805.47261198
entropy T*S EENTRO = -0.03059760
eigenvalues EBANDS = -1672.38584612
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.98475486 eV
energy without entropy = -335.95415725 energy(sigma->0) = -335.97455566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1255896E-01 (-0.4401990E-02)
number of electron 256.0000134 magnetization
augmentation part -7.4257071 magnetization
Broyden mixing:
rms(total) = 0.84209E-01 rms(broyden)= 0.84206E-01
rms(prec ) = 0.87806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
2.5026 1.7612 1.0805 0.9265 0.9265 0.5431 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36811.61379347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.79827391
PAW double counting = 25333.75347207 -24652.98129040
entropy T*S EENTRO = -0.04193247
eigenvalues EBANDS = -1672.41767753
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.97219590 eV
energy without entropy = -335.93026344 energy(sigma->0) = -335.95821841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.5916732E-02 (-0.3735958E-02)
number of electron 256.0000134 magnetization
augmentation part -7.4069935 magnetization
Broyden mixing:
rms(total) = 0.37701E-01 rms(broyden)= 0.37682E-01
rms(prec ) = 0.40192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.4397 2.4397 0.9727 0.9727 1.0927 0.7670 0.5464 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36814.79715916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.71740743
PAW double counting = 25118.51690656 -24437.66656534
entropy T*S EENTRO = -0.04055553
eigenvalues EBANDS = -1669.22706512
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96627917 eV
energy without entropy = -335.92572364 energy(sigma->0) = -335.95276066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.9538628E-04 (-0.1085113E-02)
number of electron 256.0000134 magnetization
augmentation part -7.3955072 magnetization
Broyden mixing:
rms(total) = 0.14971E-01 rms(broyden)= 0.14960E-01
rms(prec ) = 0.18229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.5609 2.5609 0.8936 0.8936 1.0051 0.9875 0.9875 0.5421 0.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36819.26379685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.72693144
PAW double counting = 24939.07922510 -24258.19919006
entropy T*S EENTRO = -0.04134097
eigenvalues EBANDS = -1664.79895521
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96637456 eV
energy without entropy = -335.92503359 energy(sigma->0) = -335.95259423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5548228E-04 (-0.2104949E-03)
number of electron 256.0000134 magnetization
augmentation part -7.3925513 magnetization
Broyden mixing:
rms(total) = 0.12329E-01 rms(broyden)= 0.12327E-01
rms(prec ) = 0.14963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
2.4729 2.4729 1.3646 0.9336 0.9336 1.0537 1.0537 0.7042 0.5465 0.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36822.28183316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.74722851
PAW double counting = 24901.11997322 -24220.23088421
entropy T*S EENTRO = -0.04120972
eigenvalues EBANDS = -1661.81034571
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96631907 eV
energy without entropy = -335.92510935 energy(sigma->0) = -335.95258250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.4831828E-04 (-0.6884214E-04)
number of electron 256.0000134 magnetization
augmentation part -7.3935939 magnetization
Broyden mixing:
rms(total) = 0.60940E-02 rms(broyden)= 0.60933E-02
rms(prec ) = 0.93107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.6612 2.1421 2.1421 0.9245 0.9245 1.0521 1.0422 1.0422 0.6741 0.5455
0.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36824.63688521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.78793158
PAW double counting = 24918.81753672 -24237.93676412
entropy T*S EENTRO = -0.04136010
eigenvalues EBANDS = -1659.48757824
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96636739 eV
energy without entropy = -335.92500729 energy(sigma->0) = -335.95258069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2079309E-03 (-0.9880389E-04)
number of electron 256.0000134 magnetization
augmentation part -7.3968471 magnetization
Broyden mixing:
rms(total) = 0.40997E-02 rms(broyden)= 0.40969E-02
rms(prec ) = 0.64618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
2.6717 2.6717 2.1725 1.3802 0.9189 0.9189 0.9505 0.9505 0.7987 0.4419
0.5450 0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36828.88124318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.85737402
PAW double counting = 24935.09994763 -24254.22641453
entropy T*S EENTRO = -0.04127548
eigenvalues EBANDS = -1655.30571576
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96657532 eV
energy without entropy = -335.92529984 energy(sigma->0) = -335.95281683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.4407862E-03 (-0.5097095E-04)
number of electron 256.0000134 magnetization
augmentation part -7.3979524 magnetization
Broyden mixing:
rms(total) = 0.41201E-02 rms(broyden)= 0.41188E-02
rms(prec ) = 0.54556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
2.6981 2.6981 2.2508 1.3002 0.9661 0.9661 0.9132 0.9132 0.7738 0.7738
0.4419 0.5453 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36831.31385231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.86494060
PAW double counting = 24928.95961294 -24248.08278662
entropy T*S EENTRO = -0.04137519
eigenvalues EBANDS = -1652.88430752
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96701611 eV
energy without entropy = -335.92564092 energy(sigma->0) = -335.95322438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4371026E-03 (-0.3180688E-04)
number of electron 256.0000134 magnetization
augmentation part -7.3957017 magnetization
Broyden mixing:
rms(total) = 0.35513E-02 rms(broyden)= 0.35503E-02
rms(prec ) = 0.44899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
3.1368 2.3081 2.0150 1.5100 1.5100 1.0065 1.0065 1.0239 0.8046 0.8046
0.8457 0.4419 0.5451 0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36832.61069764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.86266780
PAW double counting = 24923.04084190 -24242.16129158
entropy T*S EENTRO = -0.04132953
eigenvalues EBANDS = -1651.58839616
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96745321 eV
energy without entropy = -335.92612368 energy(sigma->0) = -335.95367670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.6244321E-03 (-0.1187246E-04)
number of electron 256.0000134 magnetization
augmentation part -7.3950704 magnetization
Broyden mixing:
rms(total) = 0.21450E-02 rms(broyden)= 0.21447E-02
rms(prec ) = 0.27734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
4.3505 2.4636 2.4636 2.2907 0.9859 0.9859 1.1667 0.8373 0.8373 0.9660
0.8661 0.8661 0.4419 0.5450 0.6730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36834.61247218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.87553679
PAW double counting = 24918.67665390 -24237.79645362
entropy T*S EENTRO = -0.04137360
eigenvalues EBANDS = -1649.60072091
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96807764 eV
energy without entropy = -335.92670404 energy(sigma->0) = -335.95428644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.4191545E-03 (-0.9782612E-05)
number of electron 256.0000134 magnetization
augmentation part -7.3946538 magnetization
Broyden mixing:
rms(total) = 0.24797E-02 rms(broyden)= 0.24794E-02
rms(prec ) = 0.27233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
5.0918 2.4491 2.3038 2.3038 1.1309 1.1309 1.0190 1.0190 0.8263 0.8263
1.0461 0.8902 0.8902 0.4419 0.5450 0.6680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36836.18653377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.87983279
PAW double counting = 24920.29890607 -24239.41760817
entropy T*S EENTRO = -0.04135538
eigenvalues EBANDS = -1648.03249032
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96849680 eV
energy without entropy = -335.92714142 energy(sigma->0) = -335.95471167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1911289E-03 (-0.4807879E-05)
number of electron 256.0000134 magnetization
augmentation part -7.3948006 magnetization
Broyden mixing:
rms(total) = 0.12988E-02 rms(broyden)= 0.12984E-02
rms(prec ) = 0.15416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
5.4653 2.6873 2.3621 2.0069 1.0818 1.0818 1.1453 0.8725 0.8725 0.8828
0.8828 0.9619 0.8660 0.8660 0.4419 0.5450 0.6627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36836.66014197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.88203279
PAW double counting = 24925.08791583 -24244.20702610
entropy T*S EENTRO = -0.04136543
eigenvalues EBANDS = -1647.56085504
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96868793 eV
energy without entropy = -335.92732250 energy(sigma->0) = -335.95489945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9947635E-04 (-0.1369856E-05)
number of electron 256.0000134 magnetization
augmentation part -7.3951814 magnetization
Broyden mixing:
rms(total) = 0.70645E-03 rms(broyden)= 0.70623E-03
rms(prec ) = 0.97352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
5.8928 2.6751 2.4531 2.0366 1.2936 1.2936 1.3838 1.3838 0.9806 0.9806
0.8347 0.8347 0.4419 0.5450 0.8779 0.8779 0.8324 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36836.84191664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.88321848
PAW double counting = 24927.11793213 -24246.23749330
entropy T*S EENTRO = -0.04135845
eigenvalues EBANDS = -1647.37992160
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96878740 eV
energy without entropy = -335.92742895 energy(sigma->0) = -335.95500125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2664730E-03 (-0.2258473E-05)
number of electron 256.0000134 magnetization
augmentation part -7.3954208 magnetization
Broyden mixing:
rms(total) = 0.72461E-03 rms(broyden)= 0.72415E-03
rms(prec ) = 0.84586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
6.3961 3.2322 2.3991 1.9688 1.7326 1.7326 1.1101 1.1101 0.9662 0.9662
0.8415 0.8415 0.4419 0.5450 0.8309 0.8309 0.8804 0.8804 0.6639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27707.15881645
-Hartree energ DENC = -36837.12761987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.88361333
PAW double counting = 24929.15681700 -24248.27637608
entropy T*S EENTRO = -0.04135003
eigenvalues EBANDS = -1647.09489021
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.96905388 eV
energy without entropy = -335.92770384 energy(sigma->0) = -335.95527053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------