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 22:56:31
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 0.007 0.459 0.076- 3 2.32 18 2.41 12 2.41 22 2.42
2 1.000 0.535 0.450- 43 1.67 4 2.33 11 2.34 23 2.35
3 0.243 0.460 0.210- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.245 0.540 0.324- 44 1.66 2 2.33 21 2.33 3 2.37
5 0.993 0.232 0.443- 6 2.29 25 2.29 16 2.33
6 0.243 0.232 0.328- 5 2.29 24 2.29 8 2.33
7 0.993 0.305 0.073- 8 2.34 27 2.34 18 2.37
8 0.243 0.305 0.197- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.993 0.381 0.447- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.243 0.381 0.323- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.002 0.458 0.569- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.998 0.538 0.954- 45 1.65 14 2.31 33 2.36 1 2.41
13 0.248 0.462 0.702- 11 2.37 30 2.38 14 2.42 19 2.43
14 0.238 0.541 0.825- 41 1.70 12 2.31 31 2.34 13 2.42
15 0.243 0.232 0.828- 34 2.29 17 2.33
16 0.993 0.305 0.573- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.243 0.305 0.697- 15 2.33 16 2.34 19 2.37
18 0.993 0.381 0.947- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.243 0.381 0.823- 18 2.34 37 2.34 17 2.37 13 2.43
20 0.480 0.458 0.076- 3 2.32 37 2.41 22 2.43 31 2.43
21 0.500 0.539 0.442- 42 1.64 4 2.33 23 2.34 30 2.38
22 0.744 0.458 0.200- 23 2.34 29 2.35 1 2.42 20 2.43
23 0.753 0.534 0.322- 46 1.72 21 2.34 22 2.34 2 2.35
24 0.493 0.232 0.443- 6 2.29 25 2.29
25 0.743 0.232 0.328- 5 2.29 24 2.29 27 2.33
26 0.493 0.305 0.073- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.743 0.305 0.197- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.493 0.381 0.447- 10 2.34 29 2.34 30 2.38
29 0.743 0.381 0.323- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.488 0.461 0.563- 32 2.32 28 2.38 21 2.38 13 2.38
31 0.481 0.539 0.956- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.742 0.456 0.679- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.740 0.519 0.844- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.493 0.232 0.943- 15 2.29 35 2.29 26 2.33
35 0.743 0.232 0.828- 34 2.29 36 2.33
36 0.743 0.305 0.697- 35 2.33 16 2.34 38 2.37
37 0.493 0.381 0.947- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.743 0.381 0.823- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.234 0.664 0.762- 41 1.66 49 1.81 63 2.04 65 2.06
40 0.529 0.659 0.523- 42 1.63 66 2.06 64 2.08
41 0.219 0.599 0.747- 39 1.66 14 1.70
42 0.510 0.595 0.515- 40 1.63 21 1.64
43 0.980 0.586 0.546- 57 0.99 2 1.67
44 0.225 0.595 0.243- 58 0.99 4 1.66
45 0.003 0.594 0.033- 59 0.99 12 1.65
46 0.753 0.586 0.220- 60 1.00 23 1.72
47 0.477 0.590 0.056- 61 1.00 31 1.68
48 0.731 0.458 0.915- 62 1.00 33 1.74 38 2.18
49 0.245 0.693 0.609- 54 1.10 52 1.15 39 1.81
50 0.491 0.795 0.511- 56 1.06 53 1.10 55 1.30
51 0.310 0.782 0.500-
52 0.110 0.685 0.566- 49 1.15
53 0.583 0.827 0.489- 50 1.10
54 0.254 0.736 0.613- 49 1.10
55 0.517 0.766 0.414- 50 1.30
56 0.501 0.782 0.604- 50 1.06
57 0.066 0.589 0.614- 43 0.99
58 0.298 0.599 0.168- 44 0.99
59 0.929 0.596 0.108- 45 0.99
60 0.740 0.621 0.263- 46 1.00
61 0.580 0.591 0.111- 47 1.00
62 0.752 0.459 0.006- 48 1.00
63 0.445 0.686 0.864- 39 2.04
64 0.628 0.681 0.351- 40 2.08
65 0.024 0.695 0.856- 39 2.06
66 0.734 0.675 0.640- 40 2.06
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)
0.007229620 0.458559880 0.075662430
0.999772460 0.535072340 0.450397800
0.242938550 0.459824570 0.210050810
0.245236460 0.539632140 0.324113900
0.992986940 0.231843810 0.442705410
0.242986940 0.231843810 0.327720010
0.992986940 0.304761170 0.073322550
0.242986940 0.304761170 0.197102870
0.992986940 0.381265300 0.446935000
0.242986940 0.381265300 0.323490420
0.002442930 0.457636680 0.568778990
0.998067760 0.538306020 0.954238710
0.247500840 0.461756130 0.701783780
0.238306900 0.541389540 0.825358360
0.242986940 0.231843810 0.827720010
0.992986940 0.304761170 0.573322550
0.242986940 0.304761170 0.697102870
0.992986940 0.381265300 0.946935000
0.242986940 0.381265300 0.823490420
0.479823620 0.458350120 0.076375970
0.499747730 0.538709280 0.441783020
0.744309080 0.457624310 0.199861390
0.752784950 0.533872930 0.321687170
0.492986940 0.231843810 0.442705410
0.742986940 0.231843810 0.327720010
0.492986940 0.304761170 0.073322550
0.742986940 0.304761170 0.197102870
0.492986940 0.381265300 0.446935000
0.742986940 0.381265300 0.323490420
0.488142570 0.460710510 0.563399720
0.480992670 0.539354600 0.956231750
0.742367060 0.456183610 0.678771520
0.739889010 0.519343960 0.844299570
0.492986940 0.231843810 0.942705410
0.742986940 0.231843810 0.827720010
0.742986940 0.304761170 0.697102870
0.492986940 0.381265300 0.946935000
0.742986940 0.381265300 0.823490420
0.233529360 0.664235620 0.761891070
0.529157780 0.659219960 0.522547300
0.219211540 0.599125180 0.746661790
0.509744070 0.595390330 0.515216570
0.980427980 0.586249300 0.546451640
0.225059580 0.594765530 0.242857370
0.002545360 0.594142880 0.032694700
0.753478890 0.586205430 0.219828100
0.477367380 0.590164660 0.055655490
0.731405950 0.457919900 0.915001210
0.245065470 0.692517460 0.608856270
0.491150740 0.795380380 0.511399310
0.309566850 0.781573470 0.500007500
0.109860840 0.684623530 0.566410670
0.582584080 0.827183500 0.488523740
0.254289390 0.735692100 0.612919570
0.516605730 0.766155440 0.414095590
0.500896240 0.782203690 0.604236760
0.065926640 0.588810980 0.614136350
0.298124060 0.598523890 0.167968200
0.929002090 0.595778660 0.107567990
0.740442470 0.620701700 0.263212890
0.580427310 0.591056950 0.111471270
0.752228950 0.458585250 0.006384340
0.444905670 0.685621200 0.864208840
0.628248320 0.680887410 0.351487530
0.024103450 0.695201400 0.856076460
0.734313700 0.674586840 0.640472230
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)
0.00722962 0.45855988 0.07566243
0.99977246 0.53507234 0.45039780
0.24293855 0.45982457 0.21005081
0.24523646 0.53963214 0.32411390
0.99298694 0.23184381 0.44270541
0.24298694 0.23184381 0.32772001
0.99298694 0.30476117 0.07332255
0.24298694 0.30476117 0.19710287
0.99298694 0.38126530 0.44693500
0.24298694 0.38126530 0.32349042
0.00244293 0.45763668 0.56877899
0.99806776 0.53830602 0.95423871
0.24750084 0.46175613 0.70178378
0.23830690 0.54138954 0.82535836
0.24298694 0.23184381 0.82772001
0.99298694 0.30476117 0.57332255
0.24298694 0.30476117 0.69710287
0.99298694 0.38126530 0.94693500
0.24298694 0.38126530 0.82349042
0.47982362 0.45835012 0.07637597
0.49974773 0.53870928 0.44178302
0.74430908 0.45762431 0.19986139
0.75278495 0.53387293 0.32168717
0.49298694 0.23184381 0.44270541
0.74298694 0.23184381 0.32772001
0.49298694 0.30476117 0.07332255
0.74298694 0.30476117 0.19710287
0.49298694 0.38126530 0.44693500
0.74298694 0.38126530 0.32349042
0.48814257 0.46071051 0.56339972
0.48099267 0.53935460 0.95623175
0.74236706 0.45618361 0.67877152
0.73988901 0.51934396 0.84429957
0.49298694 0.23184381 0.94270541
0.74298694 0.23184381 0.82772001
0.74298694 0.30476117 0.69710287
0.49298694 0.38126530 0.94693500
0.74298694 0.38126530 0.82349042
0.23352936 0.66423562 0.76189107
0.52915778 0.65921996 0.52254730
0.21921154 0.59912518 0.74666179
0.50974407 0.59539033 0.51521657
0.98042798 0.58624930 0.54645164
0.22505958 0.59476553 0.24285737
0.00254536 0.59414288 0.03269470
0.75347889 0.58620543 0.21982810
0.47736738 0.59016466 0.05565549
0.73140595 0.45791990 0.91500121
0.24506547 0.69251746 0.60885627
0.49115074 0.79538038 0.51139931
0.30956685 0.78157347 0.50000750
0.10986084 0.68462353 0.56641067
0.58258408 0.82718350 0.48852374
0.25428939 0.73569210 0.61291957
0.51660573 0.76615544 0.41409559
0.50089624 0.78220369 0.60423676
0.06592664 0.58881098 0.61413635
0.29812406 0.59852389 0.16796820
0.92900209 0.59577866 0.10756799
0.74044247 0.62070170 0.26321289
0.58042731 0.59105695 0.11147127
0.75222895 0.45858525 0.00638434
0.44490567 0.68562120 0.86420884
0.62824832 0.68088741 0.35148753
0.02410345 0.69520140 0.85607646
0.73431370 0.67458684 0.64047223
position of ions in cartesian coordinates (Angst):
0.05540130 11.61357923 0.81997343
7.66135634 13.55134910 4.88107806
1.86166240 11.64560902 2.27637524
1.87927152 13.66683150 3.51250660
7.60935822 5.87172270 4.79771363
1.86203322 5.87172270 3.55158696
7.60935822 7.71844234 0.79461554
1.86203322 7.71844234 2.13605505
7.60935822 9.65600124 4.84355080
1.86203322 9.65600124 3.50574979
0.01872042 11.59019809 6.16400580
7.64829305 13.63324592 10.34133300
1.89662369 11.69452810 7.60541329
1.82616961 13.71133977 8.94462314
1.86203322 5.87172270 8.97021696
7.60935822 7.71844234 6.21324554
1.86203322 7.71844234 7.55468505
7.60935822 9.65600124 10.26218080
1.86203322 9.65600124 8.92437979
3.67693638 11.60826681 0.82770624
3.82961683 13.64345897 4.78771745
5.70371491 11.58988480 2.16594985
5.76866635 13.52097260 3.48620750
3.77780822 5.87172270 4.79771363
5.69358322 5.87172270 3.55158696
3.77780822 7.71844234 0.79461554
5.69358322 7.71844234 2.13605505
3.77780822 9.65600124 4.84355080
5.69358322 9.65600124 3.50574979
3.74068533 11.66804652 6.10570925
3.68589493 13.65980247 10.36293210
5.68883302 11.55339734 7.35602344
5.66984347 13.15300900 9.14989396
3.77780822 5.87172270 10.21634363
5.69358322 5.87172270 8.97021696
5.69358322 7.71844234 7.55468505
3.77780822 9.65600124 10.26218080
5.69358322 9.65600124 8.92437979
1.78955884 16.82256416 8.25681162
4.05498898 16.69553655 5.66298095
1.67983995 15.17356413 8.09176795
3.90621978 15.07897458 5.58353593
7.51311765 14.84746702 5.92203850
1.72465407 15.06315077 2.63190846
0.01950535 15.04738141 0.35432096
5.77398408 14.84635596 2.38233428
3.65811397 14.94662821 0.60315302
5.60483694 11.59737097 9.91610601
1.87796120 17.53883570 6.59833370
3.76373724 20.14396258 5.54216729
2.37224173 19.79428602 5.41871128
0.84187460 17.33891245 6.13833970
4.46440006 20.94941476 5.29425879
1.94864502 18.63228526 6.64236874
3.95880137 19.40380590 4.48766157
3.83841798 19.81024709 6.54827087
0.50520243 14.91234464 6.65555530
2.28455448 15.15833574 1.82031506
7.11903592 15.08880950 1.16574228
5.67408469 15.72001539 2.85250652
4.44787252 14.96922653 1.20804314
5.76440567 11.61422176 0.06918875
3.40935664 17.36417964 9.36565589
4.81432970 17.24429072 3.80916175
0.18470715 17.60680970 9.27752318
5.62711931 17.08472123 6.94096408
--------------------------------------------------------------------------------------------------------
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 1331697. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6123. 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 1394
Maximum index for augmentation-charges 4208 (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) : 0.1335401E+04 (-0.8243676E+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 = 26424.75732587
-Hartree energ DENC = -35120.72810941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.53434177
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.00490585
eigenvalues EBANDS = -398.42210309
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1335.40123896 eV
energy without entropy = 1335.40614480 energy(sigma->0) = 1335.40287424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.1438272E+04 (-0.1357765E+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 = 26424.75732587
-Hartree energ DENC = -35120.72810941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.53434177
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.01010395
eigenvalues EBANDS = -1836.70908733
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.87073550 eV
energy without entropy = -102.88083944 energy(sigma->0) = -102.87410348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.2129746E+03 (-0.2090399E+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 = 26424.75732587
-Hartree energ DENC = -35120.72810941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.53434177
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.00069382
eigenvalues EBANDS = -2049.67288423
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.84533016 eV
energy without entropy = -315.84463634 energy(sigma->0) = -315.84509889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.8677879E+01 (-0.8641510E+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 = 26424.75732587
-Hartree energ DENC = -35120.72810941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.53434177
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00064543
eigenvalues EBANDS = -2058.35210216
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -324.52320884 eV
energy without entropy = -324.52385427 energy(sigma->0) = -324.52342398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.2963874E+00 (-0.2961866E+00)
number of electron 256.0000063 magnetization 60.4349426
augmentation part -6.3533298 magnetization 54.3350088
Broyden mixing:
rms(total) = 0.48187E+01 rms(broyden)= 0.48173E+01
rms(prec ) = 0.49300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35120.72810941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.53434177
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00066850
eigenvalues EBANDS = -2058.64851267
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -324.81959627 eV
energy without entropy = -324.82026478 energy(sigma->0) = -324.81981911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3596
total energy-change (2. order) : 0.1013583E+03 (-0.2691116E+02)
number of electron 256.0000058 magnetization 55.1343508
augmentation part -7.0771629 magnetization 47.2236709
Broyden mixing:
rms(total) = 0.27279E+01 rms(broyden)= 0.27271E+01
rms(prec ) = 0.27682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35404.36955207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.09085820
PAW double counting = 13205.16320254 -12522.34582308
entropy T*S EENTRO = 0.00607217
eigenvalues EBANDS = -1745.13532844
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -223.46130927 eV
energy without entropy = -223.46738144 energy(sigma->0) = -223.46333332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1291232E+02 (-0.5064371E+01)
number of electron 256.0000060 magnetization 50.1934526
augmentation part -7.7931530 magnetization 42.1738942
Broyden mixing:
rms(total) = 0.18798E+01 rms(broyden)= 0.18795E+01
rms(prec ) = 0.19053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
1.1926 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35491.61008092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.65140424
PAW double counting = 19108.05819807 -18427.39548666
entropy T*S EENTRO = 0.01537866
eigenvalues EBANDS = -1664.22230216
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.37362736 eV
energy without entropy = -236.38900602 energy(sigma->0) = -236.37875358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.1705783E+01 (-0.6901419E+00)
number of electron 256.0000059 magnetization 43.5160805
augmentation part -7.6634001 magnetization 35.4408504
Broyden mixing:
rms(total) = 0.13918E+01 rms(broyden)= 0.13918E+01
rms(prec ) = 0.14024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
1.6754 1.0900 0.6573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35541.84529385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.22442185
PAW double counting = 22192.86425235 -21512.59363672
entropy T*S EENTRO = 0.01562186
eigenvalues EBANDS = -1613.46247111
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.66784420 eV
energy without entropy = -234.68346607 energy(sigma->0) = -234.67305149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.1196053E+02 (-0.6445635E+00)
number of electron 256.0000060 magnetization 37.7768978
augmentation part -7.4432377 magnetization 29.7696941
Broyden mixing:
rms(total) = 0.10640E+01 rms(broyden)= 0.10639E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.2035 1.1269 0.7633 0.6643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35580.37993853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.18631862
PAW double counting = 24454.53100878 -23774.66643468
entropy T*S EENTRO = 0.01565078
eigenvalues EBANDS = -1580.44423560
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -246.62836921 eV
energy without entropy = -246.64401999 energy(sigma->0) = -246.63358614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.1337232E+02 (-0.3864652E+00)
number of electron 256.0000060 magnetization 30.7694287
augmentation part -7.4018779 magnetization 22.8708379
Broyden mixing:
rms(total) = 0.87771E+00 rms(broyden)= 0.87769E+00
rms(prec ) = 0.87941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.5874 0.9979 0.9979 0.8786 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35623.26546767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.89248493
PAW double counting = 25821.59724229 -25142.04522137
entropy T*S EENTRO = 0.01626025
eigenvalues EBANDS = -1545.32525114
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.00069128 eV
energy without entropy = -260.01695154 energy(sigma->0) = -260.00611137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.2122410E+02 (-0.9525903E+00)
number of electron 256.0000060 magnetization 21.6551389
augmentation part -7.4654391 magnetization 14.1722366
Broyden mixing:
rms(total) = 0.70227E+00 rms(broyden)= 0.70222E+00
rms(prec ) = 0.70624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
3.2765 1.7991 0.9943 0.9943 0.7151 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35650.89659266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.93458260
PAW double counting = 26534.41330582 -25854.81486631
entropy T*S EENTRO = 0.01951549
eigenvalues EBANDS = -1529.00999800
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -281.22479166 eV
energy without entropy = -281.24430714 energy(sigma->0) = -281.23129682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3517
total energy-change (2. order) :-0.2940581E+02 (-0.2379707E+01)
number of electron 256.0000060 magnetization 14.3220872
augmentation part -7.4867253 magnetization 7.8165035
Broyden mixing:
rms(total) = 0.50770E+00 rms(broyden)= 0.50763E+00
rms(prec ) = 0.51806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
4.4186 2.4532 1.0382 1.0382 0.8039 0.7370 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35638.62793985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.28311596
PAW double counting = 26106.64982957 -25426.32251895
entropy T*S EENTRO = 0.00432385
eigenvalues EBANDS = -1554.74667507
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.63060307 eV
energy without entropy = -310.63492693 energy(sigma->0) = -310.63204436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.1640924E+02 (-0.1758803E+01)
number of electron 256.0000061 magnetization 9.5726159
augmentation part -7.4310692 magnetization 4.2350038
Broyden mixing:
rms(total) = 0.33221E+00 rms(broyden)= 0.33208E+00
rms(prec ) = 0.34106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8023
6.5085 2.5335 1.0974 1.0974 1.0247 0.8713 0.6688 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35618.83435716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.21231876
PAW double counting = 25144.95929730 -24463.86334054
entropy T*S EENTRO = 0.00036746
eigenvalues EBANDS = -1580.64338876
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -327.03984153 eV
energy without entropy = -327.04020899 energy(sigma->0) = -327.03996402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.5050195E+01 (-0.5142259E+00)
number of electron 256.0000061 magnetization 6.7661197
augmentation part -7.4153742 magnetization 2.0777135
Broyden mixing:
rms(total) = 0.19140E+00 rms(broyden)= 0.19131E+00
rms(prec ) = 0.19921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
8.8334 2.4180 1.5902 1.1284 1.1284 0.8215 0.8215 0.6752 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35612.09833760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.30047286
PAW double counting = 24860.66709664 -24179.45404002
entropy T*S EENTRO = 0.00495294
eigenvalues EBANDS = -1588.63944273
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.09003651 eV
energy without entropy = -332.09498945 energy(sigma->0) = -332.09168749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.1674284E+01 (-0.1203454E+00)
number of electron 256.0000061 magnetization 5.6370863
augmentation part -7.4416726 magnetization 1.4556381
Broyden mixing:
rms(total) = 0.11350E+00 rms(broyden)= 0.11347E+00
rms(prec ) = 0.11876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0712
10.3285 2.3469 1.8952 1.0990 1.0990 0.9746 0.9746 0.6895 0.6895 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35598.26873697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.29472058
PAW double counting = 24767.13465714 -24085.91065575
entropy T*S EENTRO = -0.01213387
eigenvalues EBANDS = -1602.13143324
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.76432071 eV
energy without entropy = -333.75218683 energy(sigma->0) = -333.76027608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.2787273E+00 (-0.2001070E-01)
number of electron 256.0000061 magnetization 5.1316037
augmentation part -7.4413165 magnetization 1.2738987
Broyden mixing:
rms(total) = 0.85264E-01 rms(broyden)= 0.85252E-01
rms(prec ) = 0.88482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0361
10.9485 2.3614 1.5979 1.5979 1.0546 1.0546 0.9724 0.7722 0.7722 0.6134
0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35589.55167260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.59651595
PAW double counting = 24660.55078251 -23979.34665009
entropy T*S EENTRO = -0.01596065
eigenvalues EBANDS = -1610.40532451
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.04304798 eV
energy without entropy = -334.02708734 energy(sigma->0) = -334.03772777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.1130894E+00 (-0.4034543E-02)
number of electron 256.0000061 magnetization 4.6223353
augmentation part -7.4419144 magnetization 0.9808440
Broyden mixing:
rms(total) = 0.72408E-01 rms(broyden)= 0.72407E-01
rms(prec ) = 0.74463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0149
11.2486 2.2030 2.2030 1.0485 1.0485 1.4181 1.3190 0.9062 0.8149 0.7137
0.6110 0.6446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35585.54022594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.39393239
PAW double counting = 24619.50461468 -23938.35672582
entropy T*S EENTRO = -0.01765746
eigenvalues EBANDS = -1614.26933668
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.15613743 eV
energy without entropy = -334.13847997 energy(sigma->0) = -334.15025161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.1349992E+00 (-0.3878851E-02)
number of electron 256.0000061 magnetization 4.2125471
augmentation part -7.4451752 magnetization 0.8292967
Broyden mixing:
rms(total) = 0.63087E-01 rms(broyden)= 0.63085E-01
rms(prec ) = 0.64212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0258
11.5444 2.6453 2.6453 1.5170 1.0648 1.0648 1.1190 1.1190 0.9493 0.7085
0.7085 0.6146 0.6347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35580.30631176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.13288088
PAW double counting = 24593.45608833 -23912.35607397
entropy T*S EENTRO = -0.01790683
eigenvalues EBANDS = -1619.32907469
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.29113663 eV
energy without entropy = -334.27322980 energy(sigma->0) = -334.28516769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.1225448E+00 (-0.2922334E-02)
number of electron 256.0000061 magnetization 3.8611129
augmentation part -7.4438347 magnetization 0.7224359
Broyden mixing:
rms(total) = 0.58063E-01 rms(broyden)= 0.58062E-01
rms(prec ) = 0.58494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
11.6451 2.7802 2.7802 1.6010 1.2637 1.0053 1.0053 1.0719 1.0719 0.7772
0.7772 0.6735 0.6074 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35574.12973158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.85814548
PAW double counting = 24556.54443878 -23875.45378878
entropy T*S EENTRO = -0.01539865
eigenvalues EBANDS = -1625.34660810
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.41368144 eV
energy without entropy = -334.39828279 energy(sigma->0) = -334.40854855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1566258E+00 (-0.2585584E-02)
number of electron 256.0000061 magnetization 2.9800229
augmentation part -7.4380488 magnetization 0.0635062
Broyden mixing:
rms(total) = 0.52606E-01 rms(broyden)= 0.52605E-01
rms(prec ) = 0.52971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0963
11.9321 4.6100 2.3769 2.3769 1.5960 1.1350 1.1350 0.9915 0.9915 0.8823
0.7643 0.7643 0.6478 0.6112 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35570.65284791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.64409942
PAW double counting = 24544.42331855 -23863.32726383
entropy T*S EENTRO = -0.01312820
eigenvalues EBANDS = -1628.77374669
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.57030725 eV
energy without entropy = -334.55717905 energy(sigma->0) = -334.56593118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.3394963E+00 (-0.1016080E-01)
number of electron 256.0000061 magnetization 2.4952951
augmentation part -7.4382249 magnetization 0.1437724
Broyden mixing:
rms(total) = 0.44488E-01 rms(broyden)= 0.44484E-01
rms(prec ) = 0.45222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1181
12.1562 5.9045 2.5713 2.0329 2.0329 1.1236 1.1236 0.9131 0.9131 0.8751
0.8751 0.7308 0.7308 0.6735 0.6029 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35561.79655034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.21458332
PAW double counting = 24543.06291995 -23861.95007734
entropy T*S EENTRO = -0.00439543
eigenvalues EBANDS = -1637.56554509
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.90980352 eV
energy without entropy = -334.90540809 energy(sigma->0) = -334.90833837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.1959436E+00 (-0.4446242E-02)
number of electron 256.0000061 magnetization 1.9768326
augmentation part -7.4413290 magnetization -0.0660706
Broyden mixing:
rms(total) = 0.36266E-01 rms(broyden)= 0.36264E-01
rms(prec ) = 0.37182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1708
12.5849 7.3737 2.3332 2.2511 2.2511 1.1019 1.1019 0.9861 0.9861 0.9288
0.9288 0.7895 0.7895 0.6396 0.6396 0.5862 0.6312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35558.49323586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01299268
PAW double counting = 24569.12993267 -23888.02188280
entropy T*S EENTRO = -0.00194041
eigenvalues EBANDS = -1640.86087484
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.10574715 eV
energy without entropy = -335.10380674 energy(sigma->0) = -335.10510035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1935101E+00 (-0.5193875E-02)
number of electron 256.0000061 magnetization 1.5401599
augmentation part -7.4442289 magnetization -0.1650065
Broyden mixing:
rms(total) = 0.26066E-01 rms(broyden)= 0.26062E-01
rms(prec ) = 0.26904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2661
13.6033 9.0879 2.5451 2.5451 1.8275 1.1541 1.1541 0.9804 0.9804 1.0621
1.0621 0.8020 0.8020 0.7027 0.6287 0.6287 0.5902 0.6330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.27601719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.77209221
PAW double counting = 24555.28466683 -23874.15852197
entropy T*S EENTRO = 0.00070665
eigenvalues EBANDS = -1645.05144523
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.29925729 eV
energy without entropy = -335.29996394 energy(sigma->0) = -335.29949284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1633395E+00 (-0.4406257E-02)
number of electron 256.0000061 magnetization 1.4158289
augmentation part -7.4419563 magnetization 0.0057345
Broyden mixing:
rms(total) = 0.24601E-01 rms(broyden)= 0.24598E-01
rms(prec ) = 0.25741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2266
13.8671 9.3120 2.5583 2.5583 1.7064 1.2180 1.2180 1.0229 1.0229 1.0026
1.0026 0.9518 0.9518 0.7371 0.7371 0.6596 0.6179 0.6179 0.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35551.99835753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.60294905
PAW double counting = 24534.20353240 -23853.06607939
entropy T*S EENTRO = 0.00052159
eigenvalues EBANDS = -1647.33442434
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.46259681 eV
energy without entropy = -335.46311840 energy(sigma->0) = -335.46277067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.6014472E-01 (-0.1156361E-02)
number of electron 256.0000061 magnetization 1.2331398
augmentation part -7.4417863 magnetization -0.0822580
Broyden mixing:
rms(total) = 0.19120E-01 rms(broyden)= 0.19119E-01
rms(prec ) = 0.19879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2230
14.2640 9.4632 2.5341 2.5341 1.7801 1.5116 1.5116 1.1401 1.1401 0.9802
0.9802 1.0592 0.7914 0.7914 0.8051 0.6624 0.6624 0.6551 0.6156 0.5775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35552.25572663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.58944642
PAW double counting = 24530.14235485 -23849.01325701
entropy T*S EENTRO = 0.00067757
eigenvalues EBANDS = -1647.11549814
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.52274153 eV
energy without entropy = -335.52341910 energy(sigma->0) = -335.52296738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.5624431E-01 (-0.2527311E-02)
number of electron 256.0000061 magnetization 1.1420084
augmentation part -7.4417500 magnetization -0.0440701
Broyden mixing:
rms(total) = 0.17641E-01 rms(broyden)= 0.17637E-01
rms(prec ) = 0.18366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2472
14.8467 9.7270 2.3553 2.2403 2.2403 2.1719 2.1719 1.0763 1.0763 0.9641
0.9641 0.9712 0.9712 0.7246 0.7246 0.7389 0.7389 0.6839 0.6214 0.6214
0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35552.53638695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.57144660
PAW double counting = 24522.82918356 -23841.70222816
entropy T*S EENTRO = 0.00064654
eigenvalues EBANDS = -1646.87090883
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.57898584 eV
energy without entropy = -335.57963238 energy(sigma->0) = -335.57920135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.2076086E-01 (-0.1224088E-02)
number of electron 256.0000061 magnetization 1.0775830
augmentation part -7.4410435 magnetization -0.0440211
Broyden mixing:
rms(total) = 0.13951E-01 rms(broyden)= 0.13950E-01
rms(prec ) = 0.14538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4074
17.3651 10.4406 2.9891 2.9891 2.8611 1.7582 1.7582 1.1250 1.1250 1.2085
1.2085 1.0025 1.0025 0.8157 0.8157 0.7116 0.7116 0.6631 0.6631 0.6062
0.6062 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35552.85875328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.58435549
PAW double counting = 24519.51050388 -23838.38462560
entropy T*S EENTRO = 0.00085618
eigenvalues EBANDS = -1646.58134478
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.59974670 eV
energy without entropy = -335.60060288 energy(sigma->0) = -335.60003209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.9945617E-02 (-0.8867737E-03)
number of electron 256.0000061 magnetization 1.0367382
augmentation part -7.4394778 magnetization -0.0412622
Broyden mixing:
rms(total) = 0.89085E-02 rms(broyden)= 0.89053E-02
rms(prec ) = 0.92061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4659
19.1827 10.6174 3.2665 3.2665 2.9506 1.9657 1.9657 1.0751 1.0751 1.1566
1.1566 1.0084 1.0084 0.9629 0.7753 0.7753 0.7254 0.7254 0.6524 0.6273
0.6131 0.6131 0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35553.39318982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.60230228
PAW double counting = 24519.74022620 -23838.61463057
entropy T*S EENTRO = 0.00137630
eigenvalues EBANDS = -1646.07503811
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.60969232 eV
energy without entropy = -335.61106861 energy(sigma->0) = -335.61015108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.4803342E-02 (-0.5677829E-03)
number of electron 256.0000061 magnetization 1.0180324
augmentation part -7.4394225 magnetization -0.0315200
Broyden mixing:
rms(total) = 0.82355E-02 rms(broyden)= 0.82337E-02
rms(prec ) = 0.84962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4667
19.9898 10.7049 3.6389 3.6389 2.7307 2.0802 2.0802 1.0389 1.0389 1.1195
1.1195 0.9466 0.9466 1.0010 0.9771 0.9771 0.7398 0.7398 0.6507 0.6507
0.6131 0.6131 0.6194 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35553.80379122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.61888923
PAW double counting = 24527.08536188 -23845.96091721
entropy T*S EENTRO = 0.00248444
eigenvalues EBANDS = -1645.68578419
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.61449566 eV
energy without entropy = -335.61698010 energy(sigma->0) = -335.61532381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.2024055E-02 (-0.2036003E-03)
number of electron 256.0000061 magnetization 1.0074641
augmentation part -7.4396779 magnetization -0.0230693
Broyden mixing:
rms(total) = 0.69636E-02 rms(broyden)= 0.69633E-02
rms(prec ) = 0.71122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4363
20.1421 10.7187 3.9751 3.9751 2.3262 2.3262 2.0556 1.0820 1.0820 1.1717
1.1717 1.1237 1.1237 0.9721 0.9721 0.6769 0.6769 0.7628 0.7628 0.7482
0.6700 0.6176 0.6176 0.6008 0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35553.94037289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.62373312
PAW double counting = 24530.21699344 -23849.09261693
entropy T*S EENTRO = 0.00333542
eigenvalues EBANDS = -1645.55685329
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.61651971 eV
energy without entropy = -335.61985513 energy(sigma->0) = -335.61763152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1137316E-02 (-0.1090181E-03)
number of electron 256.0000061 magnetization 0.9850774
augmentation part -7.4394425 magnetization -0.0310308
Broyden mixing:
rms(total) = 0.63685E-02 rms(broyden)= 0.63678E-02
rms(prec ) = 0.64836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4773
20.7665 10.7537 4.5695 4.5695 2.5451 2.5451 1.6332 1.4813 1.4813 1.0741
1.0741 1.0572 1.0572 0.9109 0.9109 0.9723 0.9723 0.8391 0.7335 0.7335
0.6540 0.6540 0.6406 0.6157 0.6157 0.5499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.00546128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.62587188
PAW double counting = 24529.90344146 -23848.77937635
entropy T*S EENTRO = 0.00402115
eigenvalues EBANDS = -1645.49541529
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.61765703 eV
energy without entropy = -335.62167818 energy(sigma->0) = -335.61899741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1234156E-02 (-0.1660600E-03)
number of electron 256.0000061 magnetization 0.9348747
augmentation part -7.4393254 magnetization -0.0573407
Broyden mixing:
rms(total) = 0.58416E-02 rms(broyden)= 0.58413E-02
rms(prec ) = 0.59358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5994
22.2931 10.8583 5.7067 5.7067 2.5728 2.5728 2.1220 1.6931 1.6931 1.0786
1.0786 1.1305 1.1305 0.9526 0.9526 0.8999 0.8999 0.9055 0.7144 0.7144
0.7354 0.7354 0.6542 0.6309 0.6098 0.5955 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.12205568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.63035878
PAW double counting = 24531.09933285 -23849.97620808
entropy T*S EENTRO = 0.00484509
eigenvalues EBANDS = -1645.38442555
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.61889118 eV
energy without entropy = -335.62373627 energy(sigma->0) = -335.62050621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1701031E-02 (-0.6589967E-03)
number of electron 256.0000061 magnetization 0.9015491
augmentation part -7.4393170 magnetization -0.0425012
Broyden mixing:
rms(total) = 0.43077E-02 rms(broyden)= 0.43067E-02
rms(prec ) = 0.44262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6229
23.6686 10.9778 5.6602 5.6602 3.0531 2.4140 2.4140 1.8589 1.8589 1.0747
1.0747 1.1147 1.1147 0.9343 0.9343 0.9613 0.9613 0.9757 0.7877 0.7877
0.7162 0.7162 0.6610 0.6610 0.6284 0.6117 0.6117 0.5483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.31847920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.64191952
PAW double counting = 24535.13381217 -23854.01242457
entropy T*S EENTRO = 0.00631742
eigenvalues EBANDS = -1645.20099897
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62059222 eV
energy without entropy = -335.62690964 energy(sigma->0) = -335.62269802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.9012324E-03 (-0.3784958E-03)
number of electron 256.0000061 magnetization 0.8965981
augmentation part -7.4393034 magnetization -0.0197895
Broyden mixing:
rms(total) = 0.42125E-02 rms(broyden)= 0.42114E-02
rms(prec ) = 0.43677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5583
23.9276 11.0145 5.3320 5.3320 3.4706 2.4831 2.4831 1.8072 1.8072 1.0660
1.0660 1.1141 1.1141 1.0773 0.9899 0.9899 0.8773 0.8773 0.7945 0.7945
0.7256 0.7256 0.6697 0.6697 0.6284 0.6284 0.6067 0.5739 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.65032756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.65735780
PAW double counting = 24535.62442614 -23854.50338128
entropy T*S EENTRO = 0.00730889
eigenvalues EBANDS = -1644.88613884
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62149345 eV
energy without entropy = -335.62880234 energy(sigma->0) = -335.62392974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3139914E-03 (-0.3214681E-04)
number of electron 256.0000061 magnetization 0.8848056
augmentation part -7.4390439 magnetization -0.0272226
Broyden mixing:
rms(total) = 0.32171E-02 rms(broyden)= 0.32168E-02
rms(prec ) = 0.33213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5516
24.4312 11.0621 5.5645 5.5645 3.1828 2.5877 2.5877 1.7960 1.7960 1.0889
1.0889 1.1027 1.1027 1.1563 1.1563 0.9627 0.9627 1.0906 0.8543 0.8543
0.6855 0.6855 0.7437 0.7437 0.6662 0.6662 0.5469 0.6155 0.6155 0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.72600466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.65943243
PAW double counting = 24534.04484085 -23852.92403647
entropy T*S EENTRO = 0.00746701
eigenvalues EBANDS = -1644.81276802
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62180744 eV
energy without entropy = -335.62927445 energy(sigma->0) = -335.62429644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1966524E-03 (-0.4052971E-04)
number of electron 256.0000061 magnetization 0.8926567
augmentation part -7.4390600 magnetization -0.0105461
Broyden mixing:
rms(total) = 0.20704E-02 rms(broyden)= 0.20694E-02
rms(prec ) = 0.21143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4831
24.2012 11.0568 5.2465 4.4988 4.4988 2.5998 2.5998 1.8967 1.8967 1.0820
1.0820 1.3470 1.1284 1.1284 0.9309 0.9309 0.9669 0.9669 0.8035 0.8035
0.7193 0.7193 0.7864 0.7864 0.6481 0.6481 0.6280 0.6280 0.6177 0.5819
0.5469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.80829675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66455662
PAW double counting = 24535.71791350 -23854.59792118
entropy T*S EENTRO = 0.00767816
eigenvalues EBANDS = -1644.73519585
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62200409 eV
energy without entropy = -335.62968225 energy(sigma->0) = -335.62456348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.2771050E-04 (-0.1105347E-04)
number of electron 256.0000061 magnetization 0.8827181
augmentation part -7.4390582 magnetization -0.0250186
Broyden mixing:
rms(total) = 0.13836E-02 rms(broyden)= 0.13833E-02
rms(prec ) = 0.14355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4786
24.7855 11.0922 5.1239 5.1239 4.2495 2.5601 2.5601 2.0378 2.0378 1.4632
1.0769 1.0769 1.0358 1.0358 1.0952 1.0952 0.9832 0.9832 0.9483 0.8933
0.8933 0.7582 0.7582 0.6751 0.6751 0.6699 0.6699 0.6200 0.6200 0.5501
0.5840 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.89428759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66492305
PAW double counting = 24535.09025201 -23853.96998752
entropy T*S EENTRO = 0.00763307
eigenvalues EBANDS = -1644.64982622
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62203180 eV
energy without entropy = -335.62966487 energy(sigma->0) = -335.62457616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.1043879E-03 (-0.7664280E-05)
number of electron 256.0000061 magnetization 0.8820955
augmentation part -7.4389401 magnetization -0.0188316
Broyden mixing:
rms(total) = 0.78374E-03 rms(broyden)= 0.78365E-03
rms(prec ) = 0.81554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4534
24.8616 11.1120 5.0040 5.0040 4.9824 2.6499 2.6499 1.9873 1.9873 1.6478
1.0830 1.0830 1.0614 1.0614 1.1614 1.0157 1.0157 0.9480 0.9480 0.9790
0.9790 0.7775 0.7775 0.6446 0.6446 0.6987 0.6441 0.6211 0.6211 0.5464
0.5944 0.5856 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.90656163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66439022
PAW double counting = 24535.35507998 -23854.23434798
entropy T*S EENTRO = 0.00760449
eigenvalues EBANDS = -1644.63756268
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62213619 eV
energy without entropy = -335.62974068 energy(sigma->0) = -335.62467102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.7639396E-04 (-0.2352581E-05)
number of electron 256.0000061 magnetization 0.8787927
augmentation part -7.4388928 magnetization -0.0217316
Broyden mixing:
rms(total) = 0.62863E-03 rms(broyden)= 0.62836E-03
rms(prec ) = 0.64373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4283
24.9902 11.1102 5.2783 5.2783 4.3230 2.5812 2.5812 2.5227 2.1805 1.5824
1.5824 1.0780 1.0780 1.1026 1.1026 0.9670 0.9670 0.9187 0.9187 0.9605
0.8877 0.8877 0.6902 0.6902 0.7518 0.7518 0.6333 0.6333 0.6486 0.6296
0.6090 0.5475 0.5486 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.93229093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66499281
PAW double counting = 24535.74942300 -23854.62885385
entropy T*S EENTRO = 0.00750084
eigenvalues EBANDS = -1644.61224587
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62221258 eV
energy without entropy = -335.62971342 energy(sigma->0) = -335.62471286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) :-0.5612951E-04 (-0.1147778E-05)
number of electron 256.0000061 magnetization 0.8778518
augmentation part -7.4389007 magnetization -0.0203454
Broyden mixing:
rms(total) = 0.46490E-03 rms(broyden)= 0.46486E-03
rms(prec ) = 0.48582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4041
24.9910 11.1087 5.4926 5.4926 3.7821 3.2932 2.7045 2.7045 1.8127 1.7101
1.7101 1.0758 1.0758 1.0240 1.0240 1.0931 1.0931 0.9354 0.9354 0.9556
0.8924 0.8924 0.6915 0.6915 0.6730 0.6730 0.7379 0.7379 0.6529 0.6189
0.6189 0.5909 0.5909 0.5551 0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.95317256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66518158
PAW double counting = 24536.17535901 -23855.05487387
entropy T*S EENTRO = 0.00744685
eigenvalues EBANDS = -1644.59147113
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62226871 eV
energy without entropy = -335.62971556 energy(sigma->0) = -335.62475100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.5487088E-04 (-0.6823134E-06)
number of electron 256.0000061 magnetization 0.8746819
augmentation part -7.4389265 magnetization -0.0228819
Broyden mixing:
rms(total) = 0.33886E-03 rms(broyden)= 0.33884E-03
rms(prec ) = 0.34853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4161
25.1064 11.1206 5.9595 5.9595 3.7283 3.7283 2.7490 2.7490 1.8533 1.8533
1.7700 1.0821 1.0821 1.0850 1.0850 1.0969 1.0969 0.9769 0.9769 1.0790
0.8132 0.8132 0.8381 0.8381 0.6872 0.6872 0.7281 0.7281 0.6346 0.6346
0.6292 0.6106 0.6106 0.5469 0.5203 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.95797579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66490889
PAW double counting = 24536.15798512 -23855.03750538
entropy T*S EENTRO = 0.00735316
eigenvalues EBANDS = -1644.58635099
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62232358 eV
energy without entropy = -335.62967674 energy(sigma->0) = -335.62477464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.4850053E-04 (-0.9653476E-06)
number of electron 256.0000061 magnetization 0.8744007
augmentation part -7.4389255 magnetization -0.0208852
Broyden mixing:
rms(total) = 0.38634E-03 rms(broyden)= 0.38623E-03
rms(prec ) = 0.39432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3829
25.0857 11.1179 5.9228 5.9228 3.9512 3.9512 2.7121 2.7121 1.9462 1.9462
1.7521 1.0786 1.0786 1.0337 1.0337 1.1554 1.1120 1.1120 0.9940 0.9940
0.8459 0.8459 0.8360 0.8360 0.7504 0.7504 0.6764 0.6764 0.5974 0.5974
0.6705 0.6523 0.6144 0.6144 0.5481 0.5866 0.4545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.97813380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66522768
PAW double counting = 24536.07548922 -23854.95505778
entropy T*S EENTRO = 0.00729075
eigenvalues EBANDS = -1644.56644956
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62237209 eV
energy without entropy = -335.62966284 energy(sigma->0) = -335.62480234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1646702E-04 (-0.2569050E-06)
number of electron 256.0000061 magnetization 0.8734171
augmentation part -7.4389349 magnetization -0.0216856
Broyden mixing:
rms(total) = 0.25300E-03 rms(broyden)= 0.25298E-03
rms(prec ) = 0.26268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3602
25.1202 11.1237 5.9179 5.9179 4.1347 4.1347 2.7431 2.7431 1.9388 1.9388
1.8266 1.0738 1.0738 1.2253 1.1435 1.1435 1.0330 1.0330 0.9719 0.9719
0.8880 0.8880 0.8521 0.8521 0.7812 0.7812 0.6641 0.6641 0.7244 0.7244
0.6285 0.6285 0.6129 0.6115 0.5770 0.5770 0.5464 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.98619895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66514924
PAW double counting = 24536.00521474 -23854.88478290
entropy T*S EENTRO = 0.00724797
eigenvalues EBANDS = -1644.55828006
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62238855 eV
energy without entropy = -335.62963652 energy(sigma->0) = -335.62480454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1368807E-04 (-0.1953835E-06)
number of electron 256.0000061 magnetization 0.8731531
augmentation part -7.4389457 magnetization -0.0212208
Broyden mixing:
rms(total) = 0.17048E-03 rms(broyden)= 0.17046E-03
rms(prec ) = 0.17536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3569
25.1693 11.1368 6.2272 6.2272 4.2222 4.2222 2.7528 2.7528 2.1015 1.9029
1.9029 1.0798 1.0798 1.2882 1.1189 1.1189 1.1744 1.1744 0.9722 0.9722
0.9328 0.9328 0.9063 0.9063 0.8084 0.8084 0.6916 0.6916 0.6855 0.6855
0.6460 0.6370 0.6370 0.6203 0.5846 0.5465 0.5702 0.5702 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.99563919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66529942
PAW double counting = 24536.10405018 -23854.98363937
entropy T*S EENTRO = 0.00721195
eigenvalues EBANDS = -1644.54894664
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62240224 eV
energy without entropy = -335.62961419 energy(sigma->0) = -335.62480622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.8845715E-05 (-0.1628372E-06)
number of electron 256.0000061 magnetization 0.8731531
augmentation part -7.4389457 magnetization -0.0212208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26424.75732587
-Hartree energ DENC = -35554.99840497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.66513222
PAW double counting = 24536.08737027 -23854.96693630
entropy T*S EENTRO = 0.00717427
eigenvalues EBANDS = -1644.54600799
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.62241109 eV
energy without entropy = -335.62958536 energy(sigma->0) = -335.62480251
--------------------------------------------------------------------------------------------------------
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)
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6 -88.9422 7 -88.9718 8 -89.0317 9 -89.0564 10 -88.9963
11 -88.9497 12 -89.1876 13 -89.1923 14 -89.6068 15 -89.2338
16 -89.1160 17 -89.2178 18 -88.9760 19 -89.0495 20 -89.1338
21 -89.4862 22 -89.1597 23 -89.5027 24 -89.2149 25 -88.9448
26 -89.0457 27 -89.0732 28 -89.0564 29 -89.0941 30 -88.9832
31 -89.4586 32 -88.9994 33 -89.2624 34 -89.1064 35 -89.3162
36 -89.1555 37 -89.0246 38 -89.1335 39 -90.7022 40 -91.6518
41 -76.8964 42 -76.9128 43 -76.0479 44 -75.8321 45 -75.8361
46 -76.9225 47 -76.3347 48 -76.9106 49 -54.8007 50 -54.4865
51 -36.5661 52 -37.7811 53 -37.7431 54 -38.1609 55 -36.5684
56 -37.8743 57 -39.9894 58 -39.4598 59 -39.5871 60 -40.6144
61 -39.9292 62 -40.7167 63 -96.2533 64 -97.1845 65 -96.2514
66 -96.5504
E-fermi : 0.1378 XC(G=0): -5.3539 alpha+bet : -5.4570
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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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
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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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0.001 0.002 0.000 7.982 0.001 0.000 14.893 0.001
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pseudopotential strength for first ion, spin component: 2
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26.647 37.187 -0.001 0.001 -0.003 -0.002 0.002 -0.005
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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 30781.42942-35187.02775 30830.31403 68.07099 142.81080 -55.20225
Hartree 33465.19844-31150.12942 33239.92776 25.77987 47.85035 -57.66789
E(xc) -916.42419 -915.46671 -914.97494 0.12471 0.54967 -0.05554
Local -67733.55982 62927.47787-67475.38980 -86.88577 -172.26363 120.31654
n-local 1649.64913 1624.86175 1636.04674 1.34179 0.49520 0.80360
augment -258.31092 -260.26410 -260.82002 0.03322 -0.65517 -0.16808
Kinetic 2921.71791 2870.32791 2862.79892 -9.23550 -22.39084 -6.05447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5294087 -3.4498435 4.6733080 -0.7706906 -3.6036178 1.9719138
in kB -2.6885525 -2.6279431 3.5599260 -0.5870791 -2.7450818 1.5021195
external PRESSURE = -0.5855232 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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0.320E+02 -.762E+02 -.512E+02 -.363E+02 0.767E+02 0.575E+02 0.429E+01 -.531E+00 -.638E+01 -.106E-03 0.333E-04 0.169E-03
-.538E+01 -.140E+03 -.221E+02 0.475E+01 0.146E+03 0.253E+02 0.677E+00 -.651E+01 -.330E+01 0.214E-04 -.446E-04 -.530E-04
-.468E+02 -.679E+02 -.308E+02 0.527E+02 0.682E+02 0.354E+02 -.588E+01 -.355E+00 -.461E+01 0.114E-04 0.267E-04 0.909E-05
-.110E+02 0.265E+02 -.694E+02 0.120E+02 -.265E+02 0.759E+02 -.103E+01 -.167E-01 -.659E+01 0.152E-04 -.550E-05 0.492E-04
-.112E+03 -.750E+03 -.147E+03 0.114E+03 0.751E+03 0.149E+03 -.218E+01 -.779E+00 -.128E+01 0.152E-04 0.143E-03 0.191E-03
-.417E+02 -.764E+03 0.154E+03 0.427E+02 0.766E+03 -.156E+03 -.136E+01 -.112E+01 0.224E+01 0.293E-04 0.104E-03 -.199E-03
0.111E+03 -.787E+03 -.133E+03 -.113E+03 0.788E+03 0.135E+03 0.213E+01 -.109E+01 -.172E+01 -.175E-04 0.188E-03 0.224E-03
-.811E+02 -.677E+03 -.731E+02 0.835E+02 0.677E+03 0.751E+02 -.300E+01 -.133E+00 -.225E+01 -.201E-04 -.917E-04 0.708E-06
-----------------------------------------------------------------------------------------------
-.413E+02 0.715E+02 -.436E+02 0.000E+00 -.193E-11 0.284E-13 0.412E+02 -.715E+02 0.436E+02 -.531E-03 0.585E-02 -.557E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.05540 11.61358 0.81997 0.021857 -0.008603 -0.001801
7.66136 13.55135 4.88108 -0.015064 -0.004183 -0.001402
1.86166 11.64561 2.27638 -0.006444 -0.007571 0.027325
1.87927 13.66683 3.51251 -0.033475 -0.086925 -0.028917
7.60936 5.87172 4.79771 0.032973 0.088125 -0.133691
1.86203 5.87172 3.55159 0.240271 -0.159345 0.136891
7.60936 7.71844 0.79462 0.087071 -0.113842 -0.705170
1.86203 7.71844 2.13606 -0.200996 0.161745 -0.153789
7.60936 9.65600 4.84355 0.200902 -0.232057 0.037553
1.86203 9.65600 3.50575 0.067078 -0.282326 0.058199
0.01872 11.59020 6.16401 0.013791 0.001732 -0.020648
7.64829 13.63325 10.34133 -0.006389 -0.008851 0.024474
1.89662 11.69453 7.60541 0.002617 -0.031206 0.018745
1.82617 13.71134 8.94462 0.014180 -0.270027 0.118898
1.86203 5.87172 8.97022 -0.766828 -0.168358 -0.002157
7.60936 7.71844 6.21325 -0.018664 -0.089534 0.047370
1.86203 7.71844 7.55469 0.505761 0.259978 -0.041642
7.60936 9.65600 10.26218 0.451843 -0.282159 0.550270
1.86203 9.65600 8.92438 0.060050 0.197122 -0.353039
3.67694 11.60827 0.82771 -0.017116 0.001153 -0.015134
3.82962 13.64346 4.78772 -0.100645 -0.991656 -0.522774
5.70371 11.58988 2.16595 -0.009798 -0.027105 0.037231
5.76867 13.52097 3.48621 0.035312 -0.095784 0.006460
3.77781 5.87172 4.79771 0.009160 0.433061 0.410293
5.69358 5.87172 3.55159 -0.273908 -0.188556 0.128488
3.77781 7.71844 0.79462 -0.086280 -0.076957 0.112643
5.69358 7.71844 2.13606 0.191842 0.153935 -0.128130
3.77781 9.65600 4.84355 -0.140497 -0.248408 0.534217
5.69358 9.65600 3.50575 -0.091578 -0.099614 -0.019745
3.74069 11.66805 6.10571 -0.024274 -0.070751 -0.033743
3.68589 13.65980 10.36293 -0.001757 -0.022848 0.007338
5.68883 11.55340 7.35602 0.004380 0.001532 0.000222
5.66984 13.15301 9.14989 -0.000533 0.027714 -0.014781
3.77781 5.87172 10.21634 0.052747 0.528186 -0.223709
5.69358 5.87172 8.97022 0.647753 0.000784 0.159413
5.69358 7.71844 7.55469 -0.446451 -0.064763 -0.078009
3.77781 9.65600 10.26218 -0.408719 -0.352352 0.277718
5.69358 9.65600 8.92438 -0.106120 0.401303 -0.634665
1.78956 16.82256 8.25681 0.182427 -0.332579 0.545210
4.05499 16.69554 5.66298 -1.530780 -0.036889 1.174443
1.67984 15.17356 8.09177 0.020488 0.273552 -0.102498
3.90622 15.07897 5.58354 -0.176912 1.133599 0.846542
7.51312 14.84747 5.92204 0.018353 0.042422 0.056989
1.72465 15.06315 2.63191 0.095630 0.096192 -0.033925
0.01951 15.04738 0.35432 -0.059571 0.082164 0.081088
5.77398 14.84636 2.38233 0.115292 0.182465 0.002607
3.65811 14.94663 0.60315 -0.013563 0.028163 0.021395
5.60484 11.59737 9.91611 0.009216 0.006407 0.036000
1.87796 17.53884 6.59833 0.371359 -0.393386 -1.298362
3.76374 20.14396 5.54217 -3.266011 -3.385315 -4.474994
2.37224 19.79429 5.41871 3.555596 2.682783 -0.008687
0.84187 17.33891 6.13834 1.594451 -0.224922 -0.301156
4.46440 20.94941 5.29426 -1.247589 1.022655 0.074103
1.94865 18.63229 6.64237 0.322631 -0.014822 0.047471
3.95880 19.40381 4.48766 0.045807 1.345649 3.658156
3.83842 19.81025 6.54827 0.916086 -1.025435 0.739584
0.50520 14.91234 6.65556 -0.032777 -0.021504 -0.094963
2.28455 15.15834 1.82032 -0.021334 -0.019706 0.031157
7.11904 15.08881 1.16574 0.049781 -0.041652 -0.087857
5.67408 15.72002 2.85251 0.040909 -0.444276 -0.166850
4.44787 14.96923 1.20804 0.009892 -0.024580 -0.003751
5.76441 11.61422 0.06919 -0.021489 0.009445 -0.038766
3.40936 17.36418 9.36566 0.121790 -0.006389 0.284501
4.81433 17.24429 3.80916 -0.346548 0.590624 -0.216101
0.18471 17.60681 9.27752 -0.006829 -0.039662 -0.083149
5.62712 17.08472 6.94096 -0.630355 0.242410 -0.268987
-----------------------------------------------------------------------------------
total drift: -0.032457 0.040871 0.027185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -335.6224110860 eV
energy without entropy= -335.6295853596 energy(sigma->0) = -335.62480251
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.912 0.061 1.710
2 0.709 0.937 0.162 1.808
3 0.728 0.950 0.063 1.740
4 0.709 0.941 0.167 1.817
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 0.063 1.719
10 0.732 0.919 0.066 1.717
11 0.726 0.944 0.062 1.732
12 0.715 0.931 0.168 1.815
13 0.726 0.898 0.054 1.678
14 0.709 0.912 0.145 1.767
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 0.737 0.905 0.064 1.706
19 0.733 0.904 0.061 1.698
20 0.736 0.897 0.062 1.695
21 0.712 0.930 0.170 1.812
22 0.728 0.924 0.060 1.712
23 0.714 0.923 0.135 1.773
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 0.760 0.840 0.047 1.646
29 0.730 0.916 0.065 1.712
30 0.725 0.926 0.061 1.712
31 0.718 0.904 0.151 1.774
32 0.744 0.902 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 0.739 0.908 0.063 1.710
38 0.733 0.868 0.086 1.687
39 0.669 0.902 0.300 1.871
40 0.665 0.794 0.245 1.704
41 1.241 2.943 0.005 4.189
42 1.239 2.974 0.005 4.218
43 1.248 2.934 0.010 4.192
44 1.248 2.933 0.010 4.191
45 1.249 2.937 0.010 4.196
46 1.248 2.928 0.009 4.185
47 1.249 2.932 0.010 4.190
48 1.274 2.925 0.012 4.211
49 0.676 1.380 0.013 2.069
50 0.662 1.373 0.015 2.051
51 0.118 0.001 0.000 0.118
52 0.148 0.002 0.000 0.150
53 0.160 0.002 0.000 0.162
54 0.161 0.002 0.000 0.163
55 0.131 0.001 0.000 0.132
56 0.170 0.003 0.000 0.172
57 0.147 0.006 0.000 0.153
58 0.143 0.006 0.000 0.149
59 0.145 0.006 0.000 0.151
60 0.145 0.006 0.000 0.151
61 0.143 0.006 0.000 0.149
62 0.148 0.006 0.000 0.154
63 1.329 2.849 0.018 4.197
64 1.330 2.844 0.018 4.193
65 1.330 2.839 0.017 4.186
66 1.336 2.824 0.018 4.178
--------------------------------------------------
tot 48.01 73.07 3.65 124.74
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 0.002 0.000 0.002
5 -0.014 -0.093 0.006 -0.101
6 0.014 0.102 -0.001 0.115
7 0.002 0.009 0.001 0.012
8 0.000 0.002 0.003 0.005
9 -0.002 -0.006 -0.001 -0.010
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 0.039 -0.001 0.042
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 0.004 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 0.102 -0.001 0.114
26 0.001 -0.002 -0.001 -0.003
27 0.000 0.001 0.003 0.004
28 -0.007 -0.024 0.000 -0.031
29 0.002 0.006 -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 -0.073
35 0.009 0.074 -0.001 0.081
36 -0.002 0.019 0.002 0.019
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 0.32
total amount of memory used by VASP MPI-rank0 1331697. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6123. 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): 2646.957
User time (sec): 2642.758
System time (sec): 4.200
Elapsed time (sec): 2646.836
Maximum memory used (kb): 2288396.
Average memory used (kb): N/A
Minor page faults: 236679
Major page faults: 0
Voluntary context switches: 26722