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 2024.09.07 22:56:34
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 = 2
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
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.006 0.458 0.078- 3 2.32 18 2.42 12 2.42 22 2.43
2 0.996 0.534 0.454- 43 1.67 4 2.33 11 2.34 23 2.35
3 0.241 0.458 0.213- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.242 0.538 0.327- 44 1.66 2 2.33 21 2.34 3 2.37
5 0.991 0.230 0.446- 6 2.29 25 2.29 16 2.33
6 0.241 0.230 0.331- 5 2.29 24 2.29 8 2.33
7 0.991 0.303 0.076- 8 2.34 27 2.34 18 2.37
8 0.241 0.303 0.200- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.991 0.380 0.450- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.241 0.380 0.326- 9 2.34 28 2.34 3 2.34 8 2.37
11 1.000 0.456 0.572- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.995 0.538 0.956- 45 1.65 14 2.32 33 2.36 1 2.42
13 0.245 0.460 0.704- 11 2.37 30 2.38 14 2.42 19 2.42
14 0.237 0.539 0.827- 41 1.70 12 2.32 31 2.34 13 2.42
15 0.241 0.230 0.831- 34 2.29 17 2.33
16 0.991 0.303 0.576- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.241 0.303 0.700- 15 2.33 16 2.34 19 2.37
18 0.991 0.380 0.950- 19 2.34 38 2.34 7 2.37 1 2.42
19 0.241 0.380 0.826- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.478 0.457 0.080- 3 2.32 37 2.40 31 2.43 22 2.43
21 0.497 0.537 0.445- 42 1.66 4 2.34 23 2.34 30 2.38
22 0.743 0.456 0.203- 23 2.34 29 2.36 1 2.43 20 2.43
23 0.750 0.533 0.325- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.491 0.230 0.446- 6 2.29 25 2.29
25 0.741 0.230 0.331- 5 2.29 24 2.29 27 2.33
26 0.491 0.303 0.076- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.741 0.303 0.200- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.491 0.380 0.450- 10 2.34 29 2.34 30 2.37
29 0.741 0.380 0.326- 9 2.34 28 2.34 22 2.36 27 2.37
30 0.486 0.459 0.566- 32 2.32 28 2.37 13 2.38 21 2.38
31 0.479 0.537 0.959- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.740 0.455 0.682- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.737 0.518 0.847- 48 1.73 12 2.36 31 2.38 32 2.40
34 0.491 0.230 0.946- 15 2.29 35 2.29 26 2.33
35 0.741 0.230 0.831- 34 2.29 36 2.33
36 0.741 0.303 0.700- 35 2.33 16 2.34 38 2.37
37 0.491 0.380 0.950- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.741 0.380 0.826- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.247 0.661 0.756- 41 1.66 49 1.85 63 2.04 65 2.05
40 0.511 0.659 0.522- 42 1.63 66 2.05 64 2.08 49 2.09
41 0.224 0.596 0.744- 39 1.66 14 1.70
42 0.511 0.594 0.522- 40 1.63 21 1.66
43 0.976 0.585 0.549- 57 0.98 2 1.67
44 0.219 0.593 0.244- 58 0.99 4 1.66
45 0.998 0.594 0.032- 59 0.99 12 1.65
46 0.752 0.585 0.224- 60 0.99 23 1.73
47 0.475 0.588 0.060- 61 0.99 31 1.68
48 0.732 0.456 0.918- 62 1.00 33 1.73 38 2.18
49 0.278 0.687 0.598- 54 1.11 52 1.14 39 1.85 40 2.09
50 0.488 0.812 0.496- 56 1.10 51 1.11 53 1.12 55 1.20
51 0.345 0.806 0.484- 50 1.11
52 0.150 0.678 0.549- 49 1.14
53 0.573 0.847 0.477- 50 1.12
54 0.280 0.731 0.603- 49 1.11
55 0.544 0.782 0.420- 50 1.20
56 0.518 0.799 0.591- 50 1.10
57 0.061 0.587 0.617- 43 0.98
58 0.295 0.597 0.171- 44 0.99
59 0.929 0.596 0.109- 45 0.99
60 0.732 0.620 0.266- 46 0.99
61 0.578 0.589 0.115- 47 0.99
62 0.749 0.457 0.010- 48 1.00
63 0.455 0.681 0.864- 39 2.04
64 0.571 0.681 0.342- 40 2.08
65 0.034 0.695 0.839- 39 2.05
66 0.729 0.683 0.617- 40 2.05
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.005627240 0.457716750 0.077786490
0.995920450 0.533745300 0.453737910
0.240670470 0.458250080 0.213078320
0.241665500 0.537950660 0.327445720
0.990983210 0.230338470 0.445623320
0.240983210 0.230338470 0.330637920
0.990983210 0.303255830 0.076240460
0.240983210 0.303255830 0.200020780
0.990983210 0.379759960 0.449852910
0.240983210 0.379759960 0.326408330
0.999606240 0.456171970 0.571769270
0.995374650 0.537881550 0.955825600
0.245012390 0.459798080 0.704443020
0.236979130 0.539302200 0.827359340
0.240983210 0.230338470 0.830637920
0.990983210 0.303255830 0.576240460
0.240983210 0.303255830 0.700020780
0.990983210 0.379759960 0.949852910
0.240983210 0.379759960 0.826408330
0.478104540 0.456597970 0.079874350
0.497031740 0.537281120 0.445108790
0.743196720 0.456278640 0.202797300
0.749797870 0.532607800 0.324587860
0.490983210 0.230338470 0.445623320
0.740983210 0.230338470 0.330637920
0.490983210 0.303255830 0.076240460
0.740983210 0.303255830 0.200020780
0.490983210 0.379759960 0.449852910
0.740983210 0.379759960 0.326408330
0.485566720 0.459016190 0.566052720
0.478507530 0.537333550 0.959484240
0.739525690 0.454596030 0.681622700
0.737243070 0.517829500 0.847003510
0.490983210 0.230338470 0.945623320
0.740983210 0.230338470 0.830637920
0.740983210 0.303255830 0.700020780
0.490983210 0.379759960 0.949852910
0.740983210 0.379759960 0.826408330
0.246767510 0.661182370 0.755733440
0.510700950 0.658625440 0.522276970
0.223802190 0.596284350 0.744334830
0.510727540 0.594073830 0.521736790
0.975704900 0.585207070 0.549150950
0.219057070 0.592501110 0.244271340
0.998357320 0.594407030 0.031857420
0.751798670 0.585450610 0.223813950
0.474667080 0.587918450 0.059637060
0.731852860 0.456423310 0.917788440
0.278285230 0.687377360 0.598117490
0.488103880 0.811958850 0.496207390
0.344748450 0.806445140 0.484217700
0.149715950 0.677883090 0.549467410
0.573231540 0.846934960 0.476995960
0.280020750 0.731027370 0.603060870
0.544425120 0.782033770 0.419589180
0.518447990 0.799494240 0.591096280
0.061441130 0.587476650 0.616645260
0.295248460 0.596548760 0.171049670
0.929115600 0.595943990 0.108567970
0.731816030 0.619693360 0.265922040
0.578452360 0.588989540 0.114709470
0.749073800 0.457225890 0.009505090
0.454775340 0.680649480 0.864022300
0.570763450 0.680746250 0.341912490
0.033851640 0.694770080 0.839154230
0.728661040 0.682633370 0.617368530
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= 195
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
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 = 0.13E-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
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 67
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)
0.00562724 0.45771675 0.07778649
0.99592045 0.53374530 0.45373791
0.24067047 0.45825008 0.21307832
0.24166550 0.53795066 0.32744572
0.99098321 0.23033847 0.44562332
0.24098321 0.23033847 0.33063792
0.99098321 0.30325583 0.07624046
0.24098321 0.30325583 0.20002078
0.99098321 0.37975996 0.44985291
0.24098321 0.37975996 0.32640833
0.99960624 0.45617197 0.57176927
0.99537465 0.53788155 0.95582560
0.24501239 0.45979808 0.70444302
0.23697913 0.53930220 0.82735934
0.24098321 0.23033847 0.83063792
0.99098321 0.30325583 0.57624046
0.24098321 0.30325583 0.70002078
0.99098321 0.37975996 0.94985291
0.24098321 0.37975996 0.82640833
0.47810454 0.45659797 0.07987435
0.49703174 0.53728112 0.44510879
0.74319672 0.45627864 0.20279730
0.74979787 0.53260780 0.32458786
0.49098321 0.23033847 0.44562332
0.74098321 0.23033847 0.33063792
0.49098321 0.30325583 0.07624046
0.74098321 0.30325583 0.20002078
0.49098321 0.37975996 0.44985291
0.74098321 0.37975996 0.32640833
0.48556672 0.45901619 0.56605272
0.47850753 0.53733355 0.95948424
0.73952569 0.45459603 0.68162270
0.73724307 0.51782950 0.84700351
0.49098321 0.23033847 0.94562332
0.74098321 0.23033847 0.83063792
0.74098321 0.30325583 0.70002078
0.49098321 0.37975996 0.94985291
0.74098321 0.37975996 0.82640833
0.24676751 0.66118237 0.75573344
0.51070095 0.65862544 0.52227697
0.22380219 0.59628435 0.74433483
0.51072754 0.59407383 0.52173679
0.97570490 0.58520707 0.54915095
0.21905707 0.59250111 0.24427134
0.99835732 0.59440703 0.03185742
0.75179867 0.58545061 0.22381395
0.47466708 0.58791845 0.05963706
0.73185286 0.45642331 0.91778844
0.27828523 0.68737736 0.59811749
0.48810388 0.81195885 0.49620739
0.34474845 0.80644514 0.48421770
0.14971595 0.67788309 0.54946741
0.57323154 0.84693496 0.47699596
0.28002075 0.73102737 0.60306087
0.54442512 0.78203377 0.41958918
0.51844799 0.79949424 0.59109628
0.06144113 0.58747665 0.61664526
0.29524846 0.59654876 0.17104967
0.92911560 0.59594399 0.10856797
0.73181603 0.61969336 0.26592204
0.57845236 0.58898954 0.11470947
0.74907380 0.45722589 0.00950509
0.45477534 0.68064948 0.86402230
0.57076345 0.68074625 0.34191249
0.03385164 0.69477008 0.83915423
0.72866104 0.68263337 0.61736853
position of ions in cartesian coordinates (Angst):
0.04312210 11.59222595 0.84299242
7.63183800 13.51774022 4.91727570
1.84428188 11.60573318 2.30918515
1.85190689 13.62424601 3.54861440
7.59400344 5.83359816 4.82933578
1.84667844 5.83359816 3.58320910
7.59400344 7.68031780 0.82623769
1.84667844 7.68031780 2.16767720
7.59400344 9.61787670 4.87517295
1.84667844 9.61787670 3.53737194
7.66008258 11.55310255 6.19641224
7.62765548 13.62249571 10.35853054
1.87755445 11.64493813 7.63423216
1.81599477 13.65847538 8.96630828
1.84667844 5.83359816 9.00183910
7.59400344 7.68031780 6.24486769
1.84667844 7.68031780 7.58630720
7.59400344 9.61787670 10.29380295
1.84667844 9.61787670 8.95600194
3.66376290 11.56389151 0.86561910
3.80880393 13.60728910 4.82375969
5.69519079 11.55580409 2.19776707
5.74577606 13.48893166 3.51764303
3.76245344 5.83359816 4.82933578
5.67822844 5.83359816 3.58320910
3.76245344 7.68031780 0.82623769
5.67822844 7.68031780 2.16767720
3.76245344 9.61787670 4.87517295
5.67822844 9.61787670 3.53737194
3.72094633 11.62513583 6.13446050
3.66685105 13.60861695 10.39818017
5.66705932 11.51318997 7.38692242
5.64956737 13.11465348 9.17919726
3.76245344 5.83359816 10.24796578
5.67822844 5.83359816 9.00183910
5.67822844 7.68031780 7.58630720
3.76245344 9.61787670 10.29380295
5.67822844 9.61787670 8.95600194
1.89100411 16.74523694 8.19007978
3.91355245 16.68047962 5.66005132
1.71501856 15.10161670 8.06655008
3.91375621 15.04563263 5.65419724
7.47692422 14.82107130 5.95129162
1.67865623 15.00580161 2.64723202
7.65051198 15.05407132 0.34524714
5.76110839 14.82723924 2.42552997
3.63742130 14.88974025 0.64630232
5.60826165 11.55946803 9.94631195
2.13252755 17.40865649 6.48195475
3.74038884 20.56383223 5.37752850
2.64184185 20.42419090 5.24759311
1.14728830 17.16820271 5.95472118
4.39273061 21.44964418 5.16932924
2.14582701 18.51414538 6.53552744
4.17198414 19.80594367 4.54719704
3.97291879 20.24815102 6.40586407
0.47082952 14.87855113 6.68274501
2.26251847 15.10831321 1.85370975
7.11990575 15.09299668 1.17657932
5.60797942 15.69447797 2.88186629
4.43273828 14.91686689 1.24313635
5.74022744 11.57979434 0.10300913
3.48498891 17.23826486 9.36363431
4.37381739 17.24071568 3.70539455
0.25940850 17.59588600 9.09413257
5.58380242 17.28850926 6.69058328
--------------------------------------------------------------------------------------------------------
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 1331688. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6114. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 405. kBytes
wavefun : 967774. 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 66.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1389
Maximum index for augmentation-charges 4215 (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 : 3192
total energy-change (2. order) : 0.1334157E+04 (-0.8245882E+04)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -34681.48920513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.31083883
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.00864859
eigenvalues EBANDS = -404.91016851
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1334.15718977 eV
energy without entropy = 1334.16583835 energy(sigma->0) = 1334.16007263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) :-0.1442009E+04 (-0.1363252E+04)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -34681.48920513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.31083883
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.01261587
eigenvalues EBANDS = -1846.94046910
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.85184637 eV
energy without entropy = -107.86446224 energy(sigma->0) = -107.85605166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2119519E+03 (-0.2082842E+03)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -34681.48920513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.31083883
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00114775
eigenvalues EBANDS = -2058.88088871
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -319.80373410 eV
energy without entropy = -319.80488184 energy(sigma->0) = -319.80411668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.8459652E+01 (-0.8423224E+01)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -34681.48920513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.31083883
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00124565
eigenvalues EBANDS = -2067.34063860
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328.26338609 eV
energy without entropy = -328.26463174 energy(sigma->0) = -328.26380130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.2928602E+00 (-0.2926507E+00)
number of electron 255.9999837 magnetization 60.4344253
augmentation part -6.3472943 magnetization 54.3402415
Broyden mixing:
rms(total) = 0.48203E+01 rms(broyden)= 0.48189E+01
rms(prec ) = 0.49301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -34681.48920513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.31083883
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00119904
eigenvalues EBANDS = -2067.63345223
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328.55624632 eV
energy without entropy = -328.55744536 energy(sigma->0) = -328.55664600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3473
total energy-change (2. order) : 0.1012330E+03 (-0.2646103E+02)
number of electron 255.9999849 magnetization 55.0779764
augmentation part -7.0390252 magnetization 47.1522654
Broyden mixing:
rms(total) = 0.27148E+01 rms(broyden)= 0.27140E+01
rms(prec ) = 0.27571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -34969.13376394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.18149437
PAW double counting = 13216.03614029 -12533.25028968
entropy T*S EENTRO = 0.00659047
eigenvalues EBANDS = -1751.07806393
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.32327927 eV
energy without entropy = -227.32986974 energy(sigma->0) = -227.32547609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.1439253E+02 (-0.5271820E+01)
number of electron 255.9999858 magnetization 50.2213682
augmentation part -7.7680116 magnetization 42.1901819
Broyden mixing:
rms(total) = 0.18791E+01 rms(broyden)= 0.18788E+01
rms(prec ) = 0.19048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
1.1832 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35058.66418313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.55747885
PAW double counting = 19190.35947357 -18509.76453136
entropy T*S EENTRO = 0.01490274
eigenvalues EBANDS = -1668.13356147
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.71580764 eV
energy without entropy = -241.73071038 energy(sigma->0) = -241.72077522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) : 0.2125847E+01 (-0.6752401E+00)
number of electron 255.9999858 magnetization 43.6208852
augmentation part -7.6378357 magnetization 35.5537065
Broyden mixing:
rms(total) = 0.13911E+01 rms(broyden)= 0.13911E+01
rms(prec ) = 0.14020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
1.6535 1.0881 0.6554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35108.35472155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.34920034
PAW double counting = 22247.79318712 -21567.55508630
entropy T*S EENTRO = 0.01574141
eigenvalues EBANDS = -1617.75289526
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.58996106 eV
energy without entropy = -239.60570247 energy(sigma->0) = -239.59520820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1167045E+02 (-0.6126622E+00)
number of electron 255.9999856 magnetization 37.8245225
augmentation part -7.4168624 magnetization 29.8198296
Broyden mixing:
rms(total) = 0.10610E+01 rms(broyden)= 0.10610E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.2023 1.1319 0.7758 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35146.18442388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.44625122
PAW double counting = 24486.03213040 -23806.17810300
entropy T*S EENTRO = 0.01549482
eigenvalues EBANDS = -1585.30637175
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.26040904 eV
energy without entropy = -251.27590385 energy(sigma->0) = -251.26557398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1320978E+02 (-0.3732945E+00)
number of electron 255.9999856 magnetization 31.0226245
augmentation part -7.3768123 magnetization 23.1102945
Broyden mixing:
rms(total) = 0.87327E+00 rms(broyden)= 0.87326E+00
rms(prec ) = 0.87491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
2.5811 1.0080 1.0080 0.8539 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35189.15100132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.30082571
PAW double counting = 25872.75189484 -25193.21607188
entropy T*S EENTRO = 0.01560031
eigenvalues EBANDS = -1550.08604583
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.47018500 eV
energy without entropy = -264.48578531 energy(sigma->0) = -264.47538510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.2030088E+02 (-0.8880613E+00)
number of electron 255.9999858 magnetization 22.1317831
augmentation part -7.4375028 magnetization 14.6130573
Broyden mixing:
rms(total) = 0.70340E+00 rms(broyden)= 0.70336E+00
rms(prec ) = 0.70716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
3.1938 1.8000 0.9968 0.9968 0.7112 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35216.27037037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.90965723
PAW double counting = 26564.24277868 -25884.66521322
entropy T*S EENTRO = 0.01954851
eigenvalues EBANDS = -1533.92207772
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.77106372 eV
energy without entropy = -284.79061223 energy(sigma->0) = -284.77757989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3485
total energy-change (2. order) :-0.2865912E+02 (-0.2248202E+01)
number of electron 255.9999860 magnetization 14.5460579
augmentation part -7.4550626 magnetization 7.9562582
Broyden mixing:
rms(total) = 0.50914E+00 rms(broyden)= 0.50907E+00
rms(prec ) = 0.51852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
4.2836 2.4825 1.0453 1.0453 0.7931 0.7427 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35203.64205603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.63572680
PAW double counting = 26108.83630175 -25428.53855647
entropy T*S EENTRO = 0.00545659
eigenvalues EBANDS = -1559.64166920
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.43018340 eV
energy without entropy = -313.43563998 energy(sigma->0) = -313.43200226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.1703131E+02 (-0.1822304E+01)
number of electron 255.9999859 magnetization 9.4775498
augmentation part -7.3999999 magnetization 4.0566158
Broyden mixing:
rms(total) = 0.32926E+00 rms(broyden)= 0.32913E+00
rms(prec ) = 0.33748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8057
6.5170 2.5584 1.0939 1.0939 1.0179 0.8816 0.6652 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35183.85382756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.22899899
PAW double counting = 25148.53115660 -24467.45852103
entropy T*S EENTRO = 0.00012716
eigenvalues EBANDS = -1585.82403989
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.46149256 eV
energy without entropy = -330.46161972 energy(sigma->0) = -330.46153495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.5361597E+01 (-0.5394823E+00)
number of electron 255.9999858 magnetization 6.8392454
augmentation part -7.3886174 magnetization 2.1176979
Broyden mixing:
rms(total) = 0.18883E+00 rms(broyden)= 0.18874E+00
rms(prec ) = 0.19645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9985
8.8026 2.3910 1.6184 1.1303 1.1303 0.8125 0.8125 0.6151 0.6738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35176.87039783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.10702692
PAW double counting = 24876.19730712 -24194.99890986
entropy T*S EENTRO = 0.00431689
eigenvalues EBANDS = -1594.17704565
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.82308925 eV
energy without entropy = -335.82740614 energy(sigma->0) = -335.82452821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.1646820E+01 (-0.1059592E+00)
number of electron 255.9999858 magnetization 5.6499482
augmentation part -7.4184062 magnetization 1.4066681
Broyden mixing:
rms(total) = 0.11540E+00 rms(broyden)= 0.11536E+00
rms(prec ) = 0.12081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0745
10.3402 2.3075 1.9373 1.0921 1.0921 0.9911 0.9911 0.7028 0.6732 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35164.97932403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.22800454
PAW double counting = 24828.63865609 -24147.45692604
entropy T*S EENTRO = -0.01195493
eigenvalues EBANDS = -1605.80297825
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.46990947 eV
energy without entropy = -337.45795453 energy(sigma->0) = -337.46592449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.3260404E+00 (-0.2083764E-01)
number of electron 255.9999858 magnetization 5.1195758
augmentation part -7.4186408 magnetization 1.2281823
Broyden mixing:
rms(total) = 0.84129E-01 rms(broyden)= 0.84117E-01
rms(prec ) = 0.87333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0508
10.9814 2.1296 2.1296 1.4546 1.0516 1.0516 0.9652 0.7684 0.7684 0.6158
0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35154.94398531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.42514520
PAW double counting = 24695.49311457 -24014.32569549
entropy T*S EENTRO = -0.01690652
eigenvalues EBANDS = -1615.34223549
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.79594988 eV
energy without entropy = -337.77904336 energy(sigma->0) = -337.79031437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1199237E+00 (-0.4578975E-02)
number of electron 255.9999859 magnetization 4.6393774
augmentation part -7.4162211 magnetization 0.9826093
Broyden mixing:
rms(total) = 0.71536E-01 rms(broyden)= 0.71534E-01
rms(prec ) = 0.73485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
11.2895 2.2115 2.2115 1.5629 1.0473 1.0473 1.2722 0.8550 0.8550 0.7054
0.6133 0.6410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35150.36379882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.19670554
PAW double counting = 24649.81550097 -23968.70398796
entropy T*S EENTRO = -0.01872384
eigenvalues EBANDS = -1619.75618265
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.91587359 eV
energy without entropy = -337.89714975 energy(sigma->0) = -337.90963231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1117575E+00 (-0.3428541E-02)
number of electron 255.9999858 magnetization 4.2049028
augmentation part -7.4179497 magnetization 0.7923806
Broyden mixing:
rms(total) = 0.62956E-01 rms(broyden)= 0.62955E-01
rms(prec ) = 0.64137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0376
11.5494 2.6527 2.6527 1.5621 1.3816 1.0553 1.0553 1.0027 0.8864 0.7217
0.7217 0.6193 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35145.78070828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.96228904
PAW double counting = 24624.35547753 -23943.27609168
entropy T*S EENTRO = -0.01881830
eigenvalues EBANDS = -1624.18439257
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.02763109 eV
energy without entropy = -338.00881279 energy(sigma->0) = -338.02135833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) :-0.1283298E+00 (-0.3346836E-02)
number of electron 255.9999858 magnetization 3.8522154
augmentation part -7.4167505 magnetization 0.7142028
Broyden mixing:
rms(total) = 0.58036E-01 rms(broyden)= 0.58035E-01
rms(prec ) = 0.58460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
11.6735 2.8024 2.8024 1.7657 1.3366 1.0274 1.0274 1.0028 1.0028 0.7717
0.7717 0.6727 0.6090 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35139.22282967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.68554398
PAW double counting = 24589.29353598 -23908.22565350
entropy T*S EENTRO = -0.01612599
eigenvalues EBANDS = -1630.58504486
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.15596089 eV
energy without entropy = -338.13983490 energy(sigma->0) = -338.15058556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1540243E+00 (-0.2522429E-02)
number of electron 255.9999858 magnetization 2.9735971
augmentation part -7.4119183 magnetization 0.0563658
Broyden mixing:
rms(total) = 0.52835E-01 rms(broyden)= 0.52834E-01
rms(prec ) = 0.53229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1152
11.9839 4.7402 2.4332 2.4332 1.5700 1.0616 1.0616 1.0741 1.0741 0.9112
0.7504 0.7504 0.6088 0.6374 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35135.99131970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.47357826
PAW double counting = 24580.08735274 -23899.01804020
entropy T*S EENTRO = -0.01388852
eigenvalues EBANDS = -1633.76228095
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.30998521 eV
energy without entropy = -338.29609669 energy(sigma->0) = -338.30535570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.3502243E+00 (-0.1056226E-01)
number of electron 255.9999858 magnetization 2.4677728
augmentation part -7.4132754 magnetization 0.1228888
Broyden mixing:
rms(total) = 0.44684E-01 rms(broyden)= 0.44681E-01
rms(prec ) = 0.45440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1322
12.2394 6.1589 2.4252 2.1010 2.1010 1.0723 1.0723 0.9821 0.9821 0.8509
0.8509 0.7560 0.6778 0.6449 0.6299 0.5707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35127.56313861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04932810
PAW double counting = 24586.98046348 -23905.89410192
entropy T*S EENTRO = -0.00467680
eigenvalues EBANDS = -1642.14269696
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.66020955 eV
energy without entropy = -338.65553275 energy(sigma->0) = -338.65865062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1966383E+00 (-0.4594134E-02)
number of electron 255.9999859 magnetization 1.9902647
augmentation part -7.4170978 magnetization -0.0291623
Broyden mixing:
rms(total) = 0.36876E-01 rms(broyden)= 0.36875E-01
rms(prec ) = 0.37863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1790
12.6580 7.4750 2.3165 2.2692 2.2692 1.0762 1.0762 0.9923 0.9923 0.9601
0.9601 0.7745 0.7745 0.6340 0.6191 0.6191 0.5763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35124.06075427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.84590522
PAW double counting = 24612.35376251 -23931.27513219
entropy T*S EENTRO = -0.00180631
eigenvalues EBANDS = -1645.63343595
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.85684784 eV
energy without entropy = -338.85504153 energy(sigma->0) = -338.85624573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.1867834E+00 (-0.4730041E-02)
number of electron 255.9999858 magnetization 1.5217681
augmentation part -7.4197497 magnetization -0.1854278
Broyden mixing:
rms(total) = 0.26380E-01 rms(broyden)= 0.26376E-01
rms(prec ) = 0.27234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2694
13.6653 9.0793 2.5370 2.5370 1.8718 1.1175 1.1175 1.0001 1.0001 1.0922
1.0922 0.8018 0.8018 0.6881 0.6454 0.6161 0.6161 0.5708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.55039195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.61383148
PAW double counting = 24596.01707054 -23914.92328658
entropy T*S EENTRO = 0.00060534
eigenvalues EBANDS = -1649.11607321
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.04363123 eV
energy without entropy = -339.04423657 energy(sigma->0) = -339.04383301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.1742880E+00 (-0.4820986E-02)
number of electron 255.9999858 magnetization 1.3706693
augmentation part -7.4169367 magnetization -0.0228225
Broyden mixing:
rms(total) = 0.23476E-01 rms(broyden)= 0.23472E-01
rms(prec ) = 0.24602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2561
14.1100 9.4548 2.5509 2.5509 1.7552 1.2531 1.2531 1.0820 1.0820 1.0229
1.0229 0.9125 0.9125 0.7364 0.7364 0.6308 0.6308 0.6154 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35117.94820081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.42336322
PAW double counting = 24568.28772216 -23887.17615035
entropy T*S EENTRO = 0.00062437
eigenvalues EBANDS = -1651.71989093
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.21791919 eV
energy without entropy = -339.21854355 energy(sigma->0) = -339.21812731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) :-0.7378576E-01 (-0.1602399E-02)
number of electron 255.9999858 magnetization 1.2137886
augmentation part -7.4156710 magnetization -0.0683016
Broyden mixing:
rms(total) = 0.18355E-01 rms(broyden)= 0.18354E-01
rms(prec ) = 0.19073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2335
14.4555 9.5515 2.5373 2.5373 1.7602 1.4591 1.4591 1.1835 1.1835 0.9985
0.9985 1.1008 0.7809 0.7809 0.7814 0.6333 0.6333 0.6501 0.6130 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35118.30396764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.40561518
PAW double counting = 24563.10801630 -23882.00425033
entropy T*S EENTRO = 0.00065113
eigenvalues EBANDS = -1651.41238276
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.29170495 eV
energy without entropy = -339.29235608 energy(sigma->0) = -339.29192199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.4674392E-01 (-0.2157166E-02)
number of electron 255.9999858 magnetization 1.1220483
augmentation part -7.4153994 magnetization -0.0500173
Broyden mixing:
rms(total) = 0.16940E-01 rms(broyden)= 0.16936E-01
rms(prec ) = 0.17630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2986
15.2012 9.8373 2.6672 2.6672 2.4519 1.9519 1.9519 1.0604 1.0604 0.9870
0.9870 1.0083 1.0083 0.7552 0.7552 0.7020 0.7020 0.7045 0.6254 0.6254
0.5616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35118.57332522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.38993579
PAW double counting = 24554.05435439 -23872.95294483
entropy T*S EENTRO = 0.00067558
eigenvalues EBANDS = -1651.17175774
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.33844886 eV
energy without entropy = -339.33912444 energy(sigma->0) = -339.33867405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.2085205E-01 (-0.1436634E-02)
number of electron 255.9999858 magnetization 1.0579388
augmentation part -7.4145079 magnetization -0.0495953
Broyden mixing:
rms(total) = 0.12292E-01 rms(broyden)= 0.12291E-01
rms(prec ) = 0.12781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4637
18.0489 10.4975 3.1541 3.1541 2.8583 1.8715 1.8715 1.1019 1.1019 1.1614
1.1614 1.0294 1.0294 0.8074 0.8074 0.7220 0.7220 0.6590 0.6590 0.6180
0.6180 0.5471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35118.99415713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.40566085
PAW double counting = 24551.94700177 -23870.84647366
entropy T*S EENTRO = 0.00094457
eigenvalues EBANDS = -1650.78689047
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.35930091 eV
energy without entropy = -339.36024548 energy(sigma->0) = -339.35961577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.8892221E-02 (-0.9712406E-03)
number of electron 255.9999858 magnetization 1.0309548
augmentation part -7.4131904 magnetization -0.0343967
Broyden mixing:
rms(total) = 0.86746E-02 rms(broyden)= 0.86712E-02
rms(prec ) = 0.89520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4944
19.4630 10.6306 3.4552 3.4552 2.8359 2.0275 2.0275 1.0618 1.0618 1.0312
1.0312 1.1486 1.1486 0.9456 0.7559 0.7559 0.7314 0.7314 0.6464 0.6464
0.6102 0.6102 0.5587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35119.44730282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.42472668
PAW double counting = 24555.24595692 -23874.14582522
entropy T*S EENTRO = 0.00162490
eigenvalues EBANDS = -1650.36198675
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.36819313 eV
energy without entropy = -339.36981803 energy(sigma->0) = -339.36873476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.3585605E-02 (-0.3844895E-03)
number of electron 255.9999858 magnetization 1.0134178
augmentation part -7.4134057 magnetization -0.0305422
Broyden mixing:
rms(total) = 0.76125E-02 rms(broyden)= 0.76115E-02
rms(prec ) = 0.78245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4852
20.1642 10.7183 3.7654 3.7654 2.6553 2.1039 2.1039 1.0477 1.0477 1.0580
1.0580 0.9738 0.9738 1.0607 1.0607 0.8758 0.7630 0.7630 0.6336 0.6336
0.6253 0.6242 0.6242 0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35119.76902749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.44084109
PAW double counting = 24563.75421335 -23882.65631878
entropy T*S EENTRO = 0.00266875
eigenvalues EBANDS = -1650.05876881
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37177874 eV
energy without entropy = -339.37444748 energy(sigma->0) = -339.37266832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1914051E-02 (-0.1808807E-03)
number of electron 255.9999858 magnetization 1.0020025
augmentation part -7.4139461 magnetization -0.0232479
Broyden mixing:
rms(total) = 0.64996E-02 rms(broyden)= 0.64991E-02
rms(prec ) = 0.66200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4768
20.4080 10.7400 4.1843 4.1843 2.4212 2.4212 1.7929 1.0723 1.0723 1.1920
1.1920 1.2430 1.2430 1.0026 1.0026 0.7968 0.7968 0.7056 0.7056 0.6873
0.6873 0.6198 0.6198 0.5647 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35119.84662171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.44392039
PAW double counting = 24566.34474479 -23885.24700375
entropy T*S EENTRO = 0.00349044
eigenvalues EBANDS = -1649.98683611
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37369279 eV
energy without entropy = -339.37718322 energy(sigma->0) = -339.37485627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1109110E-02 (-0.1096803E-03)
number of electron 255.9999858 magnetization 0.9668402
augmentation part -7.4134908 magnetization -0.0429686
Broyden mixing:
rms(total) = 0.61254E-02 rms(broyden)= 0.61250E-02
rms(prec ) = 0.62385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5666
21.4943 10.8081 5.0880 5.0880 2.5751 2.5751 1.7490 1.7490 1.5301 1.0613
1.0613 1.0894 1.0894 0.9855 0.9855 0.8941 0.8561 0.8561 0.7233 0.7233
0.6576 0.6576 0.6504 0.6160 0.6160 0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35119.85393419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.44330746
PAW double counting = 24565.03304571 -23883.93494549
entropy T*S EENTRO = 0.00419172
eigenvalues EBANDS = -1649.98108027
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37480190 eV
energy without entropy = -339.37899362 energy(sigma->0) = -339.37619914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.1544787E-02 (-0.3435588E-03)
number of electron 255.9999858 magnetization 0.9257150
augmentation part -7.4131983 magnetization -0.0487687
Broyden mixing:
rms(total) = 0.54963E-02 rms(broyden)= 0.54959E-02
rms(prec ) = 0.55770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6124
22.4972 10.8688 5.6826 5.6826 2.6189 2.6189 2.0576 1.8110 1.8110 1.0613
1.0613 1.1179 1.1179 0.9822 0.9822 1.0107 0.8613 0.8613 0.7417 0.7417
0.6803 0.6803 0.6423 0.6423 0.6143 0.5539 0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.00050428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.45115738
PAW double counting = 24565.88238793 -23884.78547112
entropy T*S EENTRO = 0.00532953
eigenvalues EBANDS = -1649.84385930
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37634668 eV
energy without entropy = -339.38167622 energy(sigma->0) = -339.37812320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.1271659E-02 (-0.4188119E-03)
number of electron 255.9999858 magnetization 0.8905584
augmentation part -7.4132214 magnetization -0.0461450
Broyden mixing:
rms(total) = 0.41129E-02 rms(broyden)= 0.41122E-02
rms(prec ) = 0.42131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6468
23.8339 10.9628 5.8837 5.8837 3.0533 2.5041 2.5041 1.9348 1.9348 1.0573
1.0573 1.1130 1.1130 0.9829 0.9829 1.0857 0.8424 0.8424 0.7622 0.7622
0.6924 0.6924 0.6565 0.6565 0.6137 0.6137 0.5513 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.22339141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.46304579
PAW double counting = 24568.85524973 -23887.75951309
entropy T*S EENTRO = 0.00645746
eigenvalues EBANDS = -1649.63407999
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37761834 eV
energy without entropy = -339.38407581 energy(sigma->0) = -339.37977083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.7858928E-03 (-0.3167956E-03)
number of electron 255.9999858 magnetization 0.8960243
augmentation part -7.4132765 magnetization -0.0115536
Broyden mixing:
rms(total) = 0.31038E-02 rms(broyden)= 0.31030E-02
rms(prec ) = 0.32388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5967
23.9224 11.0262 5.7043 4.3406 4.3406 2.6008 2.6008 1.8579 1.8579 1.3600
1.0569 1.0569 1.1058 1.1058 0.9746 0.9746 1.0051 1.0051 0.7885 0.7885
0.7527 0.7527 0.6704 0.6704 0.6282 0.6282 0.6093 0.5492 0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.41760213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.47585650
PAW double counting = 24570.83513316 -23889.74008436
entropy T*S EENTRO = 0.00737605
eigenvalues EBANDS = -1649.45369662
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37840424 eV
energy without entropy = -339.38578029 energy(sigma->0) = -339.38086292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.2903179E-03 (-0.3328922E-04)
number of electron 255.9999858 magnetization 0.8805429
augmentation part -7.4129267 magnetization -0.0282299
Broyden mixing:
rms(total) = 0.19081E-02 rms(broyden)= 0.19078E-02
rms(prec ) = 0.19538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5595
24.4134 11.0516 4.8162 4.8162 4.6265 2.6219 2.6219 1.9339 1.9339 1.0602
1.0602 1.3160 1.1263 1.1263 0.9816 0.9816 1.0913 1.0913 0.8298 0.8298
0.7366 0.7366 0.7219 0.6799 0.6799 0.6311 0.6122 0.5905 0.5510 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.61717570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48129715
PAW double counting = 24569.30642526 -23888.21161228
entropy T*S EENTRO = 0.00761443
eigenvalues EBANDS = -1649.25985658
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37869455 eV
energy without entropy = -339.38630898 energy(sigma->0) = -339.38123270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1526867E-03 (-0.2466883E-04)
number of electron 255.9999858 magnetization 0.8816347
augmentation part -7.4128003 magnetization -0.0171975
Broyden mixing:
rms(total) = 0.14505E-02 rms(broyden)= 0.14500E-02
rms(prec ) = 0.14944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5204
24.6239 11.0808 4.9127 4.7746 4.7746 2.6630 2.6630 2.0037 2.0037 1.0572
1.0572 1.3699 1.0968 1.0968 0.9645 0.9645 1.1148 1.1148 0.9222 0.8082
0.8082 0.7182 0.7182 0.6522 0.6522 0.6550 0.6550 0.6099 0.5519 0.5798
0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.59752091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48115028
PAW double counting = 24569.47190599 -23888.37710714
entropy T*S EENTRO = 0.00767802
eigenvalues EBANDS = -1649.27956664
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37884724 eV
energy without entropy = -339.38652526 energy(sigma->0) = -339.38140658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.3261525E-04 (-0.3342566E-05)
number of electron 255.9999858 magnetization 0.8810190
augmentation part -7.4128976 magnetization -0.0176923
Broyden mixing:
rms(total) = 0.12285E-02 rms(broyden)= 0.12284E-02
rms(prec ) = 0.12753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5155
24.8097 11.0891 5.0294 5.0294 5.0006 2.6717 2.6717 2.2111 2.2111 1.3613
1.3613 1.0585 1.0585 1.1254 1.1254 0.9881 0.9881 1.0584 0.9105 0.8486
0.8486 0.7485 0.7485 0.6962 0.6962 0.6550 0.6550 0.6273 0.6147 0.5513
0.5773 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.64367069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48278227
PAW double counting = 24570.56659028 -23889.47213050
entropy T*S EENTRO = 0.00766491
eigenvalues EBANDS = -1649.23472929
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37887986 eV
energy without entropy = -339.38654477 energy(sigma->0) = -339.38143483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.7556676E-04 (-0.2729701E-05)
number of electron 255.9999858 magnetization 0.8734312
augmentation part -7.4129160 magnetization -0.0247471
Broyden mixing:
rms(total) = 0.78901E-03 rms(broyden)= 0.78892E-03
rms(prec ) = 0.82093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4865
25.0825 11.1122 5.3551 5.3551 4.2325 2.8069 2.8069 2.1781 2.1781 1.5377
1.5377 1.0614 1.0614 1.1169 1.1169 0.9791 0.9791 1.0238 1.0238 0.8864
0.8864 0.7755 0.7755 0.7140 0.6814 0.6814 0.6551 0.6133 0.6133 0.5998
0.5998 0.5522 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.68415150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48234236
PAW double counting = 24571.61140282 -23890.51667131
entropy T*S EENTRO = 0.00752714
eigenvalues EBANDS = -1649.19401810
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37895542 eV
energy without entropy = -339.38648256 energy(sigma->0) = -339.38146447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.7420835E-04 (-0.3940497E-05)
number of electron 255.9999858 magnetization 0.8740975
augmentation part -7.4129071 magnetization -0.0190156
Broyden mixing:
rms(total) = 0.55800E-03 rms(broyden)= 0.55769E-03
rms(prec ) = 0.57862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4423
25.0365 11.1015 5.4582 5.4582 4.1901 2.8205 2.8205 2.3699 1.8137 1.8137
1.6446 1.0600 1.0600 1.0709 1.0709 0.9878 0.9878 1.0258 1.0258 0.9476
0.8558 0.8558 0.6791 0.6791 0.7471 0.7471 0.6172 0.6172 0.6467 0.6095
0.6095 0.5497 0.5308 0.5308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.67937452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48262450
PAW double counting = 24571.52238575 -23890.42751886
entropy T*S EENTRO = 0.00751077
eigenvalues EBANDS = -1649.19927043
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37902963 eV
energy without entropy = -339.38654040 energy(sigma->0) = -339.38153322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.3077203E-04 (-0.9692454E-06)
number of electron 255.9999858 magnetization 0.8700830
augmentation part -7.4128522 magnetization -0.0234970
Broyden mixing:
rms(total) = 0.41914E-03 rms(broyden)= 0.41905E-03
rms(prec ) = 0.43545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4372
25.1561 11.1089 5.6238 5.6238 3.6810 3.6810 2.6932 2.6932 1.9342 1.9342
1.5478 1.0617 1.0617 1.1383 1.1383 1.1119 1.1119 0.9928 0.9928 1.0562
0.8405 0.8405 0.7156 0.7156 0.6772 0.6772 0.7086 0.7086 0.6022 0.6022
0.6142 0.6142 0.5893 0.5558 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.68461501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48215374
PAW double counting = 24571.15734153 -23890.06244472
entropy T*S EENTRO = 0.00744014
eigenvalues EBANDS = -1649.19354923
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37906040 eV
energy without entropy = -339.38650054 energy(sigma->0) = -339.38154045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.4733314E-04 (-0.1359981E-05)
number of electron 255.9999858 magnetization 0.8700914
augmentation part -7.4128365 magnetization -0.0205032
Broyden mixing:
rms(total) = 0.39166E-03 rms(broyden)= 0.39159E-03
rms(prec ) = 0.40339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4038
25.1048 11.1031 5.5755 5.5755 4.4616 3.4843 2.6787 2.6787 2.0035 2.0035
1.5925 1.0632 1.0632 1.1794 1.1187 1.1187 1.1007 1.1007 0.9888 0.9888
0.8034 0.8034 0.8149 0.8149 0.7012 0.7012 0.6814 0.6814 0.6151 0.6151
0.6169 0.6169 0.5621 0.5621 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.70826165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48288602
PAW double counting = 24571.01532656 -23889.92057409
entropy T*S EENTRO = 0.00740486
eigenvalues EBANDS = -1649.17050260
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37910774 eV
energy without entropy = -339.38651259 energy(sigma->0) = -339.38157602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.2333019E-04 (-0.4901278E-06)
number of electron 255.9999858 magnetization 0.8683718
augmentation part -7.4128481 magnetization -0.0222409
Broyden mixing:
rms(total) = 0.27219E-03 rms(broyden)= 0.27215E-03
rms(prec ) = 0.28294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3785
25.1709 11.1094 5.7456 5.7456 3.8154 3.8154 2.7990 2.7990 2.0094 2.0094
1.7081 1.2636 1.0657 1.0657 1.1604 1.1604 1.0624 1.0624 0.9918 0.9918
0.8936 0.8936 0.8617 0.7325 0.7325 0.7421 0.7421 0.6942 0.6379 0.6379
0.6102 0.6102 0.5470 0.5617 0.5617 0.4973 0.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.71480042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48282047
PAW double counting = 24571.03745153 -23889.94273947
entropy T*S EENTRO = 0.00734782
eigenvalues EBANDS = -1649.16382414
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37913107 eV
energy without entropy = -339.38647889 energy(sigma->0) = -339.38158034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1391501E-04 (-0.2478169E-06)
number of electron 255.9999858 magnetization 0.8679286
augmentation part -7.4128668 magnetization -0.0214191
Broyden mixing:
rms(total) = 0.18940E-03 rms(broyden)= 0.18937E-03
rms(prec ) = 0.19443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3816
25.2063 11.1140 6.0856 6.0856 3.9851 3.9851 2.8204 2.8204 1.9287 1.9287
1.8425 1.0643 1.0643 1.1954 1.1954 1.3257 1.1992 1.1992 0.9880 0.9880
0.9887 0.9887 0.8688 0.8313 0.8313 0.6736 0.6736 0.6917 0.6917 0.6796
0.6393 0.6393 0.6138 0.6138 0.5579 0.5579 0.4696 0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.72159757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48309218
PAW double counting = 24571.24758252 -23890.15293129
entropy T*S EENTRO = 0.00732489
eigenvalues EBANDS = -1649.15722887
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37914498 eV
energy without entropy = -339.38646987 energy(sigma->0) = -339.38158661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.1635630E-04 (-0.4625386E-06)
number of electron 255.9999858 magnetization 0.8676389
augmentation part -7.4128891 magnetization -0.0213439
Broyden mixing:
rms(total) = 0.21374E-03 rms(broyden)= 0.21363E-03
rms(prec ) = 0.22262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3642
25.2366 11.1166 6.3877 6.3877 4.1786 4.1786 2.8363 2.8363 2.0320 1.9263
1.9263 1.0656 1.0656 1.0740 1.0740 1.2232 1.2232 1.1317 1.1317 0.9854
0.9854 1.0922 0.8433 0.8433 0.7852 0.7852 0.6935 0.6935 0.6525 0.6525
0.6466 0.6085 0.6085 0.6185 0.6185 0.5539 0.5539 0.4757 0.4757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.72898214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48294116
PAW double counting = 24571.31706204 -23890.22242301
entropy T*S EENTRO = 0.00725464
eigenvalues EBANDS = -1649.14962719
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37916134 eV
energy without entropy = -339.38641598 energy(sigma->0) = -339.38157955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.3038525E-05 (-0.1039668E-06)
number of electron 255.9999858 magnetization 0.8676389
augmentation part -7.4128891 magnetization -0.0213439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25990.54267762
-Hartree energ DENC = -35120.73162128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.48283987
PAW double counting = 24571.21897064 -23890.12429854
entropy T*S EENTRO = 0.00723542
eigenvalues EBANDS = -1649.14690365
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.37916438 eV
energy without entropy = -339.38639979 energy(sigma->0) = -339.38157618
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -89.0680 2 -89.2600 3 -88.9250 4 -89.1768 5 -89.0309
6 -88.9637 7 -88.9916 8 -89.0516 9 -89.0774 10 -89.0132
11 -88.9726 12 -89.2383 13 -89.2049 14 -89.6340 15 -89.2588
16 -89.1382 17 -89.2392 18 -89.0029 19 -89.0647 20 -89.1486
21 -89.5108 22 -89.1840 23 -89.5278 24 -89.2372 25 -88.9658
26 -89.0683 27 -89.0950 28 -89.0728 29 -89.1186 30 -89.0048
31 -89.4755 32 -89.0182 33 -89.2825 34 -89.1295 35 -89.3386
36 -89.1776 37 -89.0467 38 -89.1546 39 -90.8523 40 -91.3573
41 -76.9231 42 -76.7465 43 -76.0770 44 -75.8421 45 -75.8795
46 -76.9604 47 -76.3529 48 -76.9270 49 -54.7428 50 -53.7752
51 -37.2287 52 -37.9568 53 -37.1095 54 -38.1808 55 -36.4018
56 -37.1017 57 -40.0299 58 -39.4675 59 -39.6463 60 -40.6782
61 -39.9548 62 -40.7397 63 -96.3206 64 -96.8730 65 -96.3232
66 -96.4101
E-fermi : 0.1169 XC(G=0): -5.3604 alpha+bet : -5.4570
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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123 -0.5575 1.00001
124 -0.3872 1.00106
125 -0.2037 1.02293
126 -0.2017 1.02338
127 -0.1158 1.03484
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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15 -11.2455 1.00000
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24 -9.7215 1.00000
25 -9.6260 1.00000
26 -9.4989 1.00000
27 -9.4712 1.00000
28 -9.3257 1.00000
29 -9.1815 1.00000
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31 -8.9204 1.00000
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126 -0.4251 1.00043
127 -0.2232 1.01852
128 -0.0708 1.01756
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.3333 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 86.77062 86.77062 86.77062
Ewald 30302.15273-34671.21791 30359.56633 53.42435 144.35539 -45.40154
Hartree 32968.04528-30633.08212 32785.77585 30.08719 51.25826 -50.99854
E(xc) -917.37097 -916.42795 -915.89257 0.03318 0.49992 0.09014
Local -66753.74557 61894.10357-66554.04313 -78.84424 -176.93442 106.33498
n-local 1648.21914 1622.35179 1632.43850 0.61778 0.67686 -0.09041
augment -258.29962 -260.02086 -260.69603 0.17162 -0.61380 0.03916
Kinetic 2925.60821 2870.38665 2869.73621 -4.99315 -21.50295 -7.31922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3798243 -7.1362003 3.6557727 0.4967254 -2.2607426 2.6545709
in kB 1.0510911 -5.4360519 2.7848111 0.3783841 -1.7221369 2.0221385
external PRESSURE = -0.5333832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.310E+02 -.780E+02 -.530E+02 -.350E+02 0.785E+02 0.596E+02 0.408E+01 -.520E+00 -.661E+01 -.238E-03 0.375E-04 0.348E-03
-.289E+01 -.143E+03 -.243E+02 0.179E+01 0.150E+03 0.275E+02 0.113E+01 -.674E+01 -.334E+01 0.894E-04 -.311E-03 -.222E-03
-.482E+02 -.669E+02 -.297E+02 0.541E+02 0.673E+02 0.342E+02 -.593E+01 -.390E+00 -.455E+01 -.740E-04 0.438E-04 -.519E-04
-.925E+01 0.256E+02 -.697E+02 0.101E+02 -.256E+02 0.763E+02 -.850E+00 -.410E-01 -.663E+01 0.359E-04 0.105E-04 0.243E-03
-.115E+03 -.738E+03 -.146E+03 0.117E+03 0.738E+03 0.148E+03 -.217E+01 -.739E+00 -.151E+01 0.868E-05 0.305E-03 0.205E-03
-.203E+02 -.760E+03 0.165E+03 0.206E+02 0.761E+03 -.167E+03 -.757E+00 -.104E+01 0.267E+01 0.359E-04 0.234E-03 -.224E-03
0.116E+03 -.784E+03 -.124E+03 -.118E+03 0.785E+03 0.125E+03 0.228E+01 -.115E+01 -.159E+01 -.284E-06 0.386E-03 0.225E-03
-.109E+03 -.711E+03 -.577E+02 0.112E+03 0.711E+03 0.593E+02 -.307E+01 -.499E+00 -.168E+01 -.145E-04 0.547E-04 0.248E-05
-----------------------------------------------------------------------------------------------
-.458E+02 0.678E+02 -.468E+02 -.284E-13 -.227E-12 0.121E-12 0.459E+02 -.677E+02 0.468E+02 -.130E-02 0.608E-02 -.193E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.04312 11.59223 0.84299 0.025368 -0.000522 -0.006065
7.63184 13.51774 4.91728 -0.016023 -0.004160 -0.000749
1.84428 11.60573 2.30919 0.002907 -0.001509 0.033084
1.85191 13.62425 3.54861 -0.019280 -0.042945 -0.009850
7.59400 5.83360 4.82934 0.044908 0.086573 -0.123724
1.84668 5.83360 3.58321 0.251627 -0.161371 0.123320
7.59400 7.68032 0.82624 0.098775 -0.101798 -0.696151
1.84668 7.68032 2.16768 -0.197729 0.169627 -0.151662
7.59400 9.61788 4.87517 0.182823 -0.226296 0.032872
1.84668 9.61788 3.53737 0.056697 -0.302883 0.061629
7.66008 11.55310 6.19641 0.007677 0.012087 -0.019403
7.62766 13.62250 10.35853 -0.008878 -0.005910 0.013212
1.87755 11.64494 7.63423 0.003384 -0.021599 0.011823
1.81599 13.65848 8.96631 0.004865 -0.185554 0.081184
1.84668 5.83360 9.00184 -0.755418 -0.169869 -0.007035
7.59400 7.68032 6.24487 -0.008901 -0.079533 0.058180
1.84668 7.68032 7.58631 0.513287 0.262331 -0.038510
7.59400 9.61788 10.29380 0.452167 -0.238471 0.567737
1.84668 9.61788 8.95600 0.050193 0.152507 -0.341339
3.66376 11.56389 0.86562 -0.015715 0.002529 -0.019827
3.80880 13.60729 4.82376 -0.070488 -0.459859 -0.252896
5.69519 11.55580 2.19777 -0.010063 -0.016000 0.026958
5.74578 13.48893 3.51764 0.012541 -0.038274 0.009108
3.76245 5.83360 4.82934 0.020863 0.433840 0.420070
5.67823 5.83360 3.58321 -0.261926 -0.189098 0.112712
3.76245 7.68032 0.82624 -0.075886 -0.069067 0.120780
5.67823 7.68032 2.16768 0.195754 0.161838 -0.130691
3.76245 9.61788 4.87517 -0.154101 -0.282621 0.506574
5.67823 9.61788 3.53737 -0.082991 -0.078625 -0.024903
3.72095 11.62514 6.13446 -0.015796 -0.044077 -0.031190
3.66685 13.60862 10.39818 -0.005614 -0.008392 0.011545
5.66706 11.51319 7.38692 0.002750 0.004992 -0.000996
5.64957 13.11465 9.17920 -0.005692 0.025078 -0.019832
3.76245 5.83360 10.24797 0.060748 0.526028 -0.216830
5.67823 5.83360 9.00184 0.660557 -0.003455 0.144785
5.67823 7.68032 7.58631 -0.444622 -0.058292 -0.076789
3.76245 9.61788 10.29380 -0.410626 -0.355652 0.271606
5.67823 9.61788 8.95600 -0.115732 0.399321 -0.627845
1.89100 16.74524 8.19008 0.141669 -0.152724 0.191970
3.91355 16.68048 5.66005 -1.306220 0.048901 0.748758
1.71502 15.10162 8.06655 0.014224 0.209855 -0.086680
3.91376 15.04563 5.65420 -0.240378 0.820649 0.569508
7.47692 14.82107 5.95129 0.017055 0.048284 0.040457
1.67866 15.00580 2.64723 0.062688 0.062354 -0.015053
7.65051 15.05407 0.34525 -0.041116 0.056924 0.052498
5.76111 14.82724 2.42553 0.058298 0.165137 0.034077
3.63742 14.88974 0.64630 -0.013849 0.012277 0.015640
5.60826 11.55947 9.94631 0.007569 0.016517 0.015541
2.13253 17.40866 6.48195 0.585667 -0.419531 -1.104550
3.74039 20.56383 5.37753 1.408749 -2.042295 -1.739988
2.64184 20.42419 5.24759 0.499684 1.321921 -0.154753
1.14729 17.16820 5.95472 1.283917 -0.108396 -0.034659
4.39273 21.44964 5.16933 -1.482983 0.142258 0.060515
2.14583 18.51415 6.53553 0.323321 -0.208463 -0.019099
4.17198 19.80594 4.54720 -0.671381 1.118065 2.065501
3.97292 20.24815 6.40586 0.230426 -0.319576 -0.209467
0.47083 14.87855 6.68275 -0.023910 -0.030996 -0.045984
2.26252 15.10831 1.85371 -0.014009 -0.011442 0.022559
7.11991 15.09300 1.17658 0.029556 -0.025680 -0.055231
5.60798 15.69448 2.88187 0.031159 -0.256470 -0.080435
4.43274 14.91687 1.24314 0.009379 -0.015318 0.004499
5.74023 11.57979 0.10301 -0.018212 0.006849 -0.027868
3.48499 17.23826 9.36363 0.067265 -0.020184 0.181050
4.37382 17.24072 3.70539 -0.431723 0.365793 -0.064061
0.25941 17.59589 9.09413 0.011882 -0.017718 -0.106567
5.58380 17.28851 6.69058 -0.511135 0.142089 -0.069069
-----------------------------------------------------------------------------------
total drift: 0.051418 0.029294 0.006107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -339.3791643765 eV
energy without entropy= -339.3863997946 energy(sigma->0) = -339.38157618
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 0.6 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.8 %
total charge
# of ion s p d tot
------------------------------------------
1 0.737 0.906 0.061 1.704
2 0.709 0.937 0.161 1.806
3 0.728 0.950 0.063 1.741
4 0.709 0.940 0.166 1.815
5 0.761 0.874 0.051 1.686
6 0.764 0.872 0.050 1.687
7 0.757 0.846 0.045 1.648
8 0.733 0.910 0.068 1.711
9 0.730 0.927 0.062 1.719
10 0.731 0.920 0.066 1.717
11 0.726 0.944 0.062 1.732
12 0.715 0.927 0.167 1.809
13 0.726 0.901 0.054 1.682
14 0.710 0.910 0.143 1.763
15 0.830 0.731 0.035 1.595
16 0.739 0.899 0.068 1.707
17 0.778 0.810 0.049 1.637
18 0.738 0.902 0.064 1.704
19 0.732 0.906 0.061 1.700
20 0.736 0.899 0.062 1.697
21 0.711 0.919 0.161 1.791
22 0.728 0.923 0.060 1.710
23 0.714 0.922 0.135 1.770
24 0.821 0.748 0.036 1.605
25 0.763 0.873 0.050 1.687
26 0.737 0.913 0.066 1.716
27 0.732 0.909 0.068 1.710
28 0.759 0.841 0.047 1.648
29 0.731 0.915 0.065 1.711
30 0.725 0.927 0.061 1.713
31 0.718 0.905 0.151 1.774
32 0.744 0.903 0.059 1.706
33 0.742 0.895 0.118 1.755
34 0.764 0.871 0.049 1.685
35 0.827 0.731 0.034 1.592
36 0.783 0.811 0.048 1.642
37 0.738 0.909 0.063 1.710
38 0.733 0.868 0.086 1.687
39 0.665 0.893 0.295 1.852
40 0.655 0.830 0.263 1.748
41 1.241 2.943 0.005 4.189
42 1.238 2.963 0.005 4.206
43 1.249 2.932 0.010 4.191
44 1.249 2.933 0.010 4.191
45 1.249 2.936 0.010 4.195
46 1.247 2.928 0.009 4.184
47 1.249 2.932 0.010 4.191
48 1.274 2.925 0.012 4.212
49 0.667 1.420 0.013 2.099
50 0.663 1.462 0.018 2.144
51 0.159 0.002 0.000 0.161
52 0.149 0.002 0.000 0.152
53 0.157 0.002 0.000 0.159
54 0.158 0.002 0.000 0.160
55 0.146 0.001 0.000 0.147
56 0.163 0.002 0.000 0.166
57 0.147 0.006 0.000 0.154
58 0.143 0.006 0.000 0.150
59 0.145 0.006 0.000 0.151
60 0.146 0.006 0.000 0.152
61 0.143 0.006 0.000 0.149
62 0.148 0.006 0.000 0.154
63 1.330 2.846 0.018 4.193
64 1.329 2.843 0.016 4.188
65 1.330 2.840 0.017 4.186
66 1.332 2.833 0.018 4.184
--------------------------------------------------
tot 48.03 73.20 3.65 124.88
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 -0.000 -0.003
2 -0.001 -0.000 -0.000 -0.001
3 -0.000 0.002 -0.000 0.001
4 0.001 0.001 0.000 0.002
5 -0.014 -0.093 0.006 -0.102
6 0.014 0.102 -0.001 0.115
7 0.002 0.008 0.001 0.010
8 0.000 0.002 0.003 0.004
9 -0.002 -0.006 -0.001 -0.009
10 0.002 0.006 -0.000 0.008
11 -0.001 -0.003 -0.000 -0.003
12 -0.000 -0.001 -0.000 -0.001
13 0.001 0.003 0.000 0.004
14 0.000 0.001 0.000 0.001
15 0.005 0.040 -0.001 0.044
16 0.002 0.005 -0.000 0.007
17 -0.002 0.009 0.001 0.008
18 0.001 0.005 0.000 0.006
19 0.001 0.005 0.001 0.007
20 -0.000 -0.001 -0.000 -0.001
21 -0.001 -0.001 -0.000 -0.002
22 0.000 0.000 0.000 0.001
23 0.001 0.001 0.000 0.002
24 0.007 0.077 0.002 0.086
25 0.014 0.101 -0.001 0.114
26 0.001 -0.002 -0.001 -0.003
27 0.000 0.001 0.003 0.004
28 -0.008 -0.024 0.000 -0.032
29 0.002 0.005 -0.000 0.008
30 -0.001 -0.001 -0.000 -0.002
31 -0.000 -0.001 0.000 -0.001
32 0.002 0.007 0.000 0.009
33 0.000 0.001 -0.000 0.002
34 -0.010 -0.065 0.002 -0.072
35 0.009 0.074 -0.001 0.081
36 -0.002 0.019 0.002 0.018
37 -0.001 -0.006 -0.001 -0.007
38 0.001 0.007 0.002 0.010
39 0.000 0.000 0.000 0.000
40 -0.000 -0.000 -0.000 -0.000
41 0.000 0.000 0.000 0.000
42 -0.000 -0.000 -0.000 -0.001
43 -0.000 -0.002 0.000 -0.002
44 0.000 0.002 0.000 0.002
45 0.000 0.000 -0.000 0.000
46 0.000 0.000 0.000 0.001
47 -0.000 -0.001 -0.000 -0.001
48 0.001 -0.000 0.000 0.001
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 -0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 -0.000 -0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 0.000 -0.000 -0.000 0.000
58 0.000 0.000 0.000 0.000
59 -0.000 0.000 0.000 -0.000
60 0.000 0.000 0.000 0.000
61 0.000 -0.000 -0.000 0.000
62 0.000 -0.000 -0.000 0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 0.000 0.000 0.000
66 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.02 0.28 0.01 0.31
total amount of memory used by VASP MPI-rank0 1331688. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6114. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 405. kBytes
wavefun : 967774. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2637.581
User time (sec): 2633.433
System time (sec): 4.148
Elapsed time (sec): 2637.472
Maximum memory used (kb): 2288236.
Average memory used (kb): N/A
Minor page faults: 237354
Major page faults: 0
Voluntary context switches: 26800