iterations/neb0_image04_iter38_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 2024.09.29 06:03:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 N 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
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 = 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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.556 0.581 0.501- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.264 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.351- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.575 0.448- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.647 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.67
21 0.606 0.583 0.338- 54 0.98 12 1.66
22 0.631 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.767 0.464- 62 0.97 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.353- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 15 1.76 16 1.76
29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.424 0.405- 10 1.50
45 0.447 0.456 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.516- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.569 0.313- 27 1.02
51 0.468 0.578 0.413- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.620 0.481- 4 1.10
54 0.620 0.624 0.315- 21 0.98
55 0.555 0.572 0.573- 5 1.10
56 0.536 0.541 0.469- 5 1.10
57 0.540 0.629 0.486- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.509- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.405- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.579- 16 1.49
69 0.612 0.434 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.02
72 0.620 0.220 0.375- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 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 .
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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210653770 0.527793010 0.318412880
0.262492520 0.397315860 0.270205790
0.132356020 0.456499580 0.220097540
0.650627190 0.638717010 0.493821640
0.555586880 0.581057600 0.500593150
0.599682660 0.775429330 0.493513840
0.264395390 0.490449940 0.276780990
0.164012060 0.536120630 0.237600600
0.355797320 0.540257200 0.353196200
0.443810370 0.474630010 0.350915960
0.370250160 0.422661040 0.477711740
0.611379240 0.574912490 0.447679120
0.647437610 0.725088820 0.448702540
0.640635380 0.421672570 0.442871890
0.575556720 0.320449430 0.371916060
0.570386170 0.366025110 0.567099070
0.276711490 0.522253210 0.178090690
0.304330010 0.511353820 0.347469400
0.188333260 0.562201720 0.143329690
0.128662010 0.596814770 0.265563850
0.606499010 0.583166710 0.338049260
0.630808970 0.499810540 0.470645270
0.643698900 0.713772580 0.338249900
0.694783260 0.766933770 0.464456050
0.390197200 0.476926560 0.394679270
0.340984300 0.460367400 0.563025470
0.463133500 0.556098840 0.352979560
0.595070730 0.369809680 0.460765450
0.605654670 0.384889030 0.654100930
0.610401820 0.257685960 0.334289210
0.199023030 0.499189430 0.376854340
0.218674940 0.578613160 0.342398970
0.251574550 0.543909740 0.147868460
0.257245070 0.374037470 0.335765580
0.294162180 0.378096080 0.243522110
0.235723180 0.380494140 0.225358480
0.105875640 0.462969600 0.170004460
0.116725780 0.438994020 0.282362270
0.154609800 0.416480770 0.196533440
0.169694120 0.585351760 0.100333310
0.100173040 0.584317390 0.291172630
0.372318910 0.560121550 0.263685210
0.354808250 0.598850660 0.414340520
0.469114350 0.424214390 0.405153560
0.446652520 0.455799460 0.255201000
0.338891500 0.373498360 0.437083490
0.409919770 0.388461780 0.516351360
0.309436920 0.476930860 0.551695300
0.356897990 0.491127640 0.606743120
0.489397650 0.568517240 0.312690120
0.467894970 0.577994220 0.413403520
0.645885600 0.639742720 0.566730380
0.684737480 0.620458740 0.481492260
0.619759870 0.624449470 0.314714700
0.554929810 0.572276900 0.572960040
0.535958080 0.541249270 0.468846240
0.539672860 0.629469480 0.486277750
0.598901530 0.825906900 0.464121920
0.601754810 0.780992980 0.566517240
0.567508070 0.751457680 0.478617190
0.651078450 0.751408130 0.300207200
0.695223310 0.801523160 0.509481770
0.652015980 0.416835000 0.346003240
0.679848340 0.401308660 0.497739690
0.533795410 0.288576320 0.404644810
0.567300510 0.363250960 0.292283640
0.533034830 0.415122300 0.574010730
0.553483400 0.296314100 0.578664180
0.612175190 0.433642480 0.668642320
0.632773200 0.356004680 0.667411360
0.634948900 0.268625010 0.289908760
0.619749350 0.219554030 0.375198480
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
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21065377 0.52779301 0.31841288
0.26249252 0.39731586 0.27020579
0.13235602 0.45649958 0.22009754
0.65062719 0.63871701 0.49382164
0.55558688 0.58105760 0.50059315
0.59968266 0.77542933 0.49351384
0.26439539 0.49044994 0.27678099
0.16401206 0.53612063 0.23760060
0.35579732 0.54025720 0.35319620
0.44381037 0.47463001 0.35091596
0.37025016 0.42266104 0.47771174
0.61137924 0.57491249 0.44767912
0.64743761 0.72508882 0.44870254
0.64063538 0.42167257 0.44287189
0.57555672 0.32044943 0.37191606
0.57038617 0.36602511 0.56709907
0.27671149 0.52225321 0.17809069
0.30433001 0.51135382 0.34746940
0.18833326 0.56220172 0.14332969
0.12866201 0.59681477 0.26556385
0.60649901 0.58316671 0.33804926
0.63080897 0.49981054 0.47064527
0.64369890 0.71377258 0.33824990
0.69478326 0.76693377 0.46445605
0.39019720 0.47692656 0.39467927
0.34098430 0.46036740 0.56302547
0.46313350 0.55609884 0.35297956
0.59507073 0.36980968 0.46076545
0.60565467 0.38488903 0.65410093
0.61040182 0.25768596 0.33428921
0.19902303 0.49918943 0.37685434
0.21867494 0.57861316 0.34239897
0.25157455 0.54390974 0.14786846
0.25724507 0.37403747 0.33576558
0.29416218 0.37809608 0.24352211
0.23572318 0.38049414 0.22535848
0.10587564 0.46296960 0.17000446
0.11672578 0.43899402 0.28236227
0.15460980 0.41648077 0.19653344
0.16969412 0.58535176 0.10033331
0.10017304 0.58431739 0.29117263
0.37231891 0.56012155 0.26368521
0.35480825 0.59885066 0.41434052
0.46911435 0.42421439 0.40515356
0.44665252 0.45579946 0.25520100
0.33889150 0.37349836 0.43708349
0.40991977 0.38846178 0.51635136
0.30943692 0.47693086 0.55169530
0.35689799 0.49112764 0.60674312
0.48939765 0.56851724 0.31269012
0.46789497 0.57799422 0.41340352
0.64588560 0.63974272 0.56673038
0.68473748 0.62045874 0.48149226
0.61975987 0.62444947 0.31471470
0.55492981 0.57227690 0.57296004
0.53595808 0.54124927 0.46884624
0.53967286 0.62946948 0.48627775
0.59890153 0.82590690 0.46412192
0.60175481 0.78099298 0.56651724
0.56750807 0.75145768 0.47861719
0.65107845 0.75140813 0.30020720
0.69522331 0.80152316 0.50948177
0.65201598 0.41683500 0.34600324
0.67984834 0.40130866 0.49773969
0.53379541 0.28857632 0.40464481
0.56730051 0.36325096 0.29228364
0.53303483 0.41512230 0.57401073
0.55348340 0.29631410 0.57866418
0.61217519 0.43364248 0.66864232
0.63277320 0.35600468 0.66741136
0.63494890 0.26862501 0.28990876
0.61974935 0.21955403 0.37519848
position of ions in cartesian coordinates (Angst):
6.31961310 10.55586020 4.77619320
7.87477560 7.94631720 4.05308685
3.97068060 9.12999160 3.30146310
19.51881570 12.77434020 7.40732460
16.66760640 11.62115200 7.50889725
17.99047980 15.50858660 7.40270760
7.93186170 9.80899880 4.15171485
4.92036180 10.72241260 3.56400900
10.67391960 10.80514400 5.29794300
13.31431110 9.49260020 5.26373940
11.10750480 8.45322080 7.16567610
18.34137720 11.49824980 6.71518680
19.42312830 14.50177640 6.73053810
19.21906140 8.43345140 6.64307835
17.26670160 6.40898860 5.57874090
17.11158510 7.32050220 8.50648605
8.30134470 10.44506420 2.67136035
9.12990030 10.22707640 5.21204100
5.64999780 11.24403440 2.14994535
3.85986030 11.93629540 3.98345775
18.19497030 11.66333420 5.07073890
18.92426910 9.99621080 7.05967905
19.31096700 14.27545160 5.07374850
20.84349780 15.33867540 6.96684075
11.70591600 9.53853120 5.92018905
10.22952900 9.20734800 8.44538205
13.89400500 11.12197680 5.29469340
17.85212190 7.39619360 6.91148175
18.16964010 7.69778060 9.81151395
18.31205460 5.15371920 5.01433815
5.97069090 9.98378860 5.65281510
6.56024820 11.57226320 5.13598455
7.54723650 10.87819480 2.21802690
7.71735210 7.48074940 5.03648370
8.82486540 7.56192160 3.65283165
7.07169540 7.60988280 3.38037720
3.17626920 9.25939200 2.55006690
3.50177340 8.77988040 4.23543405
4.63829400 8.32961540 2.94800160
5.09082360 11.70703520 1.50499965
3.00519120 11.68634780 4.36758945
11.16956730 11.20243100 3.95527815
10.64424750 11.97701320 6.21510780
14.07343050 8.48428780 6.07730340
13.39957560 9.11598920 3.82801500
10.16674500 7.46996720 6.55625235
12.29759310 7.76923560 7.74527040
9.28310760 9.53861720 8.27542950
10.70693970 9.82255280 9.10114680
14.68192950 11.37034480 4.69035180
14.03684910 11.55988440 6.20105280
19.37656800 12.79485440 8.50095570
20.54212440 12.40917480 7.22238390
18.59279610 12.48898940 4.72072050
16.64789430 11.44553800 8.59440060
16.07874240 10.82498540 7.03269360
16.19018580 12.58938960 7.29416625
17.96704590 16.51813800 6.96182880
18.05264430 15.61985960 8.49775860
17.02524210 15.02915360 7.17925785
19.53235350 15.02816260 4.50310800
20.85669930 16.03046320 7.64222655
19.56047940 8.33670000 5.19004860
20.39545020 8.02617320 7.46609535
16.01386230 5.77152640 6.06967215
17.01901530 7.26501920 4.38425460
15.99104490 8.30244600 8.61016095
16.60450200 5.92628200 8.67996270
18.36525570 8.67284960 10.02963480
18.98319600 7.12009360 10.01117040
19.04846700 5.37250020 4.34863140
18.59248050 4.39108060 5.62797720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2394
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449199E+04 (-0.4420809E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -19915.16185356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95119974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01041285
eigenvalues EBANDS = -1103.38922189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.19944304 eV
energy without entropy = 1449.18903019 energy(sigma->0) = 1449.19597209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224840E+04 (-0.1148806E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -19915.16185356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95119974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05720042
eigenvalues EBANDS = -2328.27642941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.35902310 eV
energy without entropy = 224.30182267 energy(sigma->0) = 224.33995629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872351E+03 (-0.5841238E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -19915.16185356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95119974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02708106
eigenvalues EBANDS = -2915.48138702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.87605388 eV
energy without entropy = -362.90313494 energy(sigma->0) = -362.88508090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7049547E+02 (-0.7025133E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -19915.16185356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95119974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03899598
eigenvalues EBANDS = -2985.98876854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37152048 eV
energy without entropy = -433.41051646 energy(sigma->0) = -433.38451914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1594119E+01 (-0.1591462E+01)
number of electron 184.0000068 magnetization
augmentation part 8.2817623 magnetization
Broyden mixing:
rms(total) = 0.42635E+01 rms(broyden)= 0.42611E+01
rms(prec ) = 0.44235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -19915.16185356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95119974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03936506
eigenvalues EBANDS = -2987.58325615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96563901 eV
energy without entropy = -435.00500406 energy(sigma->0) = -434.97876069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593566E+02 (-0.1479542E+02)
number of electron 184.0000056 magnetization
augmentation part 6.3869917 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20799E+01
rms(prec ) = 0.21190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20343.92085914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24595945
PAW double counting = 10132.55131220 -9987.06302765
entropy T*S EENTRO = 0.04690223
eigenvalues EBANDS = -2533.07092675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02998033 eV
energy without entropy = -389.07688256 energy(sigma->0) = -389.04561441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3467506E+01 (-0.1331043E+01)
number of electron 184.0000054 magnetization
augmentation part 6.0970253 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20486.88356984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45108381
PAW double counting = 15036.23925380 -14891.47389767
entropy T*S EENTRO = 0.03087204
eigenvalues EBANDS = -2394.10687604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56247458 eV
energy without entropy = -385.59334662 energy(sigma->0) = -385.57276526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1471931E+01 (-0.2123285E+00)
number of electron 184.0000054 magnetization
augmentation part 6.1914966 magnetization
Broyden mixing:
rms(total) = 0.42908E+00 rms(broyden)= 0.42902E+00
rms(prec ) = 0.44804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2614 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20560.61208158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45007398
PAW double counting = 17270.22603209 -17125.67289874
entropy T*S EENTRO = 0.04484793
eigenvalues EBANDS = -2322.70717622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09054321 eV
energy without entropy = -384.13539114 energy(sigma->0) = -384.10549252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5595080E+00 (-0.7104565E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1667449 magnetization
Broyden mixing:
rms(total) = 0.11416E+00 rms(broyden)= 0.11397E+00
rms(prec ) = 0.13464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.3286 1.0607 1.0607 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20642.72854726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56551374
PAW double counting = 18937.61231892 -18793.35740324
entropy T*S EENTRO = 0.04767322
eigenvalues EBANDS = -2243.85124987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53103517 eV
energy without entropy = -383.57870839 energy(sigma->0) = -383.54692625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5078767E-01 (-0.3676338E-01)
number of electron 184.0000053 magnetization
augmentation part 6.1530588 magnetization
Broyden mixing:
rms(total) = 0.11795E+00 rms(broyden)= 0.11772E+00
rms(prec ) = 0.13640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
2.2933 1.2003 0.9529 0.9529 0.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20661.79215599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13632607
PAW double counting = 19046.26972163 -18901.99929239
entropy T*S EENTRO = 0.05248362
eigenvalues EBANDS = -2225.32798976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48024750 eV
energy without entropy = -383.53273112 energy(sigma->0) = -383.49774204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2617954E-01 (-0.1018005E-01)
number of electron 184.0000053 magnetization
augmentation part 6.1554480 magnetization
Broyden mixing:
rms(total) = 0.81104E-01 rms(broyden)= 0.80830E-01
rms(prec ) = 0.96980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.2166 1.5179 1.0567 1.0567 0.6413 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20669.04736638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23143702
PAW double counting = 19028.70163396 -18884.39801100
entropy T*S EENTRO = 0.05296930
eigenvalues EBANDS = -2218.17539018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45406796 eV
energy without entropy = -383.50703726 energy(sigma->0) = -383.47172439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2360907E-01 (-0.1990864E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1519321 magnetization
Broyden mixing:
rms(total) = 0.57454E-01 rms(broyden)= 0.57383E-01
rms(prec ) = 0.72493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.1937 2.1937 1.1557 1.1557 0.9500 0.4430 0.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20683.04456192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46974874
PAW double counting = 19018.82311677 -18874.46944535
entropy T*S EENTRO = 0.05118610
eigenvalues EBANDS = -2204.44116254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43045889 eV
energy without entropy = -383.48164499 energy(sigma->0) = -383.44752093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1439308E-01 (-0.7846499E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1526124 magnetization
Broyden mixing:
rms(total) = 0.78597E-01 rms(broyden)= 0.78425E-01
rms(prec ) = 0.89013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.3634 2.3634 1.1048 1.1048 0.8059 0.8059 0.3463 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20703.81900869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81629921
PAW double counting = 19014.45300571 -18870.04276647
entropy T*S EENTRO = 0.05322124
eigenvalues EBANDS = -2184.05747613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41606581 eV
energy without entropy = -383.46928705 energy(sigma->0) = -383.43380623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.9752824E-02 (-0.2699005E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1490622 magnetization
Broyden mixing:
rms(total) = 0.27261E-01 rms(broyden)= 0.27025E-01
rms(prec ) = 0.37838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
2.5904 2.5904 1.0865 1.0865 0.9409 0.9409 0.4428 0.4428 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20711.11403028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93555606
PAW double counting = 19008.46201577 -18864.04116366
entropy T*S EENTRO = 0.04900082
eigenvalues EBANDS = -2176.87835102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40631299 eV
energy without entropy = -383.45531381 energy(sigma->0) = -383.42264660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1740366E-02 (-0.1704484E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1466546 magnetization
Broyden mixing:
rms(total) = 0.24072E-01 rms(broyden)= 0.23966E-01
rms(prec ) = 0.31636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
3.0261 2.5522 1.1079 1.1079 1.0138 0.7944 0.7944 0.3973 0.3973 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20722.39414092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09627012
PAW double counting = 18997.16630009 -18852.72906291
entropy T*S EENTRO = 0.05118714
eigenvalues EBANDS = -2165.77926621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40805336 eV
energy without entropy = -383.45924050 energy(sigma->0) = -383.42511574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2129354E-02 (-0.3759954E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1462022 magnetization
Broyden mixing:
rms(total) = 0.14256E-01 rms(broyden)= 0.14242E-01
rms(prec ) = 0.20797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
3.2411 2.4983 1.2182 1.2182 1.0251 0.8843 0.8843 0.7794 0.4019 0.4019
0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20730.22082637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18614888
PAW double counting = 18983.26978876 -18838.82031475
entropy T*S EENTRO = 0.04994300
eigenvalues EBANDS = -2158.05558156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41018271 eV
energy without entropy = -383.46012571 energy(sigma->0) = -383.42683038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9829830E-02 (-0.2618744E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1457070 magnetization
Broyden mixing:
rms(total) = 0.92636E-02 rms(broyden)= 0.92521E-02
rms(prec ) = 0.14384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
4.2687 2.5289 2.0230 1.2168 1.0151 1.0151 0.9622 0.7842 0.7842 0.4054
0.4054 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20737.79931631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24475777
PAW double counting = 18973.32466376 -18828.87280796
entropy T*S EENTRO = 0.04961411
eigenvalues EBANDS = -2150.54758323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42001254 eV
energy without entropy = -383.46962665 energy(sigma->0) = -383.43655058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1273389E-01 (-0.3703003E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1456475 magnetization
Broyden mixing:
rms(total) = 0.61641E-02 rms(broyden)= 0.61580E-02
rms(prec ) = 0.83269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
5.1787 2.5841 2.3928 1.2455 1.1079 1.1079 0.9022 0.9022 0.7839 0.7839
0.4053 0.4053 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20748.63957797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30778593
PAW double counting = 18951.76629972 -18807.30850746
entropy T*S EENTRO = 0.05012469
eigenvalues EBANDS = -2139.78953065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43274643 eV
energy without entropy = -383.48287111 energy(sigma->0) = -383.44945466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8374424E-02 (-0.2059639E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1454190 magnetization
Broyden mixing:
rms(total) = 0.61320E-02 rms(broyden)= 0.61219E-02
rms(prec ) = 0.72494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
5.4678 2.5143 2.4996 1.1657 1.1380 1.1380 0.9745 0.9745 0.7272 0.7272
0.5759 0.4047 0.4047 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20752.18649565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32436398
PAW double counting = 18952.60122116 -18808.14455600
entropy T*S EENTRO = 0.05001039
eigenvalues EBANDS = -2136.26632405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44112085 eV
energy without entropy = -383.49113124 energy(sigma->0) = -383.45779098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3610137E-02 (-0.2341815E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1450652 magnetization
Broyden mixing:
rms(total) = 0.57323E-02 rms(broyden)= 0.57291E-02
rms(prec ) = 0.66469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
5.7100 2.5938 2.5938 1.3558 1.3558 1.1298 1.0419 1.0419 0.8674 0.8674
0.7314 0.7314 0.4051 0.4051 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20752.91244958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32302884
PAW double counting = 18955.94538281 -18811.48850008
entropy T*S EENTRO = 0.05002994
eigenvalues EBANDS = -2135.54288224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44473099 eV
energy without entropy = -383.49476093 energy(sigma->0) = -383.46140763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7947487E-02 (-0.5775927E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1449621 magnetization
Broyden mixing:
rms(total) = 0.50379E-02 rms(broyden)= 0.50358E-02
rms(prec ) = 0.56907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
6.8106 3.0869 2.2191 2.2191 1.2421 1.2421 0.9968 0.9968 0.8505 0.8205
0.8205 0.7791 0.7791 0.4051 0.4051 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20754.08773665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31507786
PAW double counting = 18965.99627720 -18821.53888865
entropy T*S EENTRO = 0.05011238
eigenvalues EBANDS = -2134.36817993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45267847 eV
energy without entropy = -383.50279086 energy(sigma->0) = -383.46938260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3875704E-02 (-0.2049882E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1451629 magnetization
Broyden mixing:
rms(total) = 0.23242E-02 rms(broyden)= 0.23088E-02
rms(prec ) = 0.26527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
7.1776 3.3789 2.3284 2.3284 1.1981 1.1981 1.0379 1.0379 0.8690 0.8690
1.0282 0.7781 0.7781 0.7636 0.4051 0.4051 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20754.78181786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30596906
PAW double counting = 18967.41312080 -18822.95428985
entropy T*S EENTRO = 0.05000006
eigenvalues EBANDS = -2133.67019570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45655418 eV
energy without entropy = -383.50655424 energy(sigma->0) = -383.47322086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1888320E-02 (-0.1031771E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1451234 magnetization
Broyden mixing:
rms(total) = 0.24035E-02 rms(broyden)= 0.23996E-02
rms(prec ) = 0.26636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
7.2504 3.6009 2.3100 2.3100 1.1608 1.1608 1.1887 1.1887 0.9078 0.9078
0.9203 0.9203 0.8020 0.8020 0.3115 0.4051 0.4051 0.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20754.98855295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30309218
PAW double counting = 18967.89765077 -18823.43880050
entropy T*S EENTRO = 0.05003274
eigenvalues EBANDS = -2133.46252405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45844250 eV
energy without entropy = -383.50847524 energy(sigma->0) = -383.47512008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1003977E-02 (-0.4937659E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1449483 magnetization
Broyden mixing:
rms(total) = 0.99747E-03 rms(broyden)= 0.99430E-03
rms(prec ) = 0.12138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
7.4281 3.8237 2.3430 2.3430 1.4794 1.4794 1.1452 1.1452 1.0583 0.9011
0.9011 0.8480 0.8480 0.7721 0.7523 0.7523 0.3115 0.4051 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.08080914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30224755
PAW double counting = 18967.28686696 -18822.82834862
entropy T*S EENTRO = 0.05002944
eigenvalues EBANDS = -2133.37009198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45944648 eV
energy without entropy = -383.50947591 energy(sigma->0) = -383.47612295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8978065E-03 (-0.2666413E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1449832 magnetization
Broyden mixing:
rms(total) = 0.87986E-03 rms(broyden)= 0.87923E-03
rms(prec ) = 0.10418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
8.0121 4.4072 2.4811 2.4811 1.4757 1.4757 1.1923 1.1923 1.2493 0.9627
0.9627 0.8521 0.8521 0.8736 0.7544 0.7544 0.7757 0.4051 0.4051 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.14498520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29996246
PAW double counting = 18965.83615561 -18821.37756065
entropy T*S EENTRO = 0.05002228
eigenvalues EBANDS = -2133.30459810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46034428 eV
energy without entropy = -383.51036657 energy(sigma->0) = -383.47701838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6961528E-03 (-0.3215425E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1450053 magnetization
Broyden mixing:
rms(total) = 0.53480E-03 rms(broyden)= 0.53205E-03
rms(prec ) = 0.62778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5875
8.0817 4.8120 2.4925 2.4925 1.4713 1.4713 1.3136 1.3136 0.9230 0.9230
1.1028 1.0385 0.8699 0.8699 0.3115 0.4051 0.4051 0.7586 0.7586 0.7613
0.7613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.21855007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29926584
PAW double counting = 18965.66729959 -18821.20879856
entropy T*S EENTRO = 0.05002920
eigenvalues EBANDS = -2133.23094576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46104043 eV
energy without entropy = -383.51106964 energy(sigma->0) = -383.47771684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1772103E-03 (-0.5251088E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1449841 magnetization
Broyden mixing:
rms(total) = 0.36361E-03 rms(broyden)= 0.36340E-03
rms(prec ) = 0.44141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
8.2558 5.0270 2.5941 2.5941 1.5635 1.5635 1.4147 1.4147 1.1774 1.1774
0.9019 0.9019 0.3115 0.4051 0.4051 0.9423 0.9423 0.8295 0.8295 0.8016
0.7439 0.7439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.24093520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29930418
PAW double counting = 18966.07663505 -18821.61822248
entropy T*S EENTRO = 0.05001681
eigenvalues EBANDS = -2133.20867532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46121764 eV
energy without entropy = -383.51123445 energy(sigma->0) = -383.47788991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2056488E-03 (-0.7244511E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1449780 magnetization
Broyden mixing:
rms(total) = 0.25195E-03 rms(broyden)= 0.25158E-03
rms(prec ) = 0.29916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
8.4691 5.4926 2.9885 2.4954 1.7156 1.4253 1.4253 1.5638 1.1854 1.0640
1.0640 0.9283 0.9283 0.3115 0.4051 0.4051 0.8842 0.8842 0.8566 0.8566
0.8380 0.7405 0.7405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.25913006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29918870
PAW double counting = 18965.80769027 -18821.34927633
entropy T*S EENTRO = 0.05002476
eigenvalues EBANDS = -2133.19057995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46142329 eV
energy without entropy = -383.51144806 energy(sigma->0) = -383.47809821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8966655E-04 (-0.2986773E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1449722 magnetization
Broyden mixing:
rms(total) = 0.20457E-03 rms(broyden)= 0.20445E-03
rms(prec ) = 0.23432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
8.5401 5.6848 3.1864 2.4571 2.1177 1.4612 1.4612 1.3328 1.3328 1.1827
1.1827 0.3115 0.4051 0.4051 0.8972 0.8972 1.0133 1.0133 0.8659 0.8659
0.8087 0.8087 0.7439 0.7439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.26964848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29923084
PAW double counting = 18965.52572375 -18821.06732281
entropy T*S EENTRO = 0.05002208
eigenvalues EBANDS = -2133.18017767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46151296 eV
energy without entropy = -383.51153504 energy(sigma->0) = -383.47818699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5255421E-04 (-0.2209034E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1449956 magnetization
Broyden mixing:
rms(total) = 0.11437E-03 rms(broyden)= 0.11422E-03
rms(prec ) = 0.13930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
8.6586 6.1299 3.6857 2.5367 2.3975 1.3762 1.3762 1.5396 1.5396 1.1437
1.1437 0.3115 0.4051 0.4051 1.1713 0.9116 0.9116 1.0056 0.9013 0.9013
0.8433 0.8312 0.8312 0.7413 0.7413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.27842490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29913938
PAW double counting = 18965.34927374 -18820.89082702
entropy T*S EENTRO = 0.05002252
eigenvalues EBANDS = -2133.17140855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46156551 eV
energy without entropy = -383.51158803 energy(sigma->0) = -383.47823969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4017590E-04 (-0.1861159E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1450050 magnetization
Broyden mixing:
rms(total) = 0.12738E-03 rms(broyden)= 0.12725E-03
rms(prec ) = 0.13793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7087
8.6590 6.4068 3.9804 2.5827 2.4921 1.6559 1.6559 1.3050 1.3050 1.1883
1.1883 0.3115 0.4051 0.4051 1.2239 0.9007 0.9007 1.0905 1.0905 0.8704
0.8704 0.8197 0.8222 0.8222 0.7370 0.7370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.29067301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29919518
PAW double counting = 18965.46363255 -18821.00520987
entropy T*S EENTRO = 0.05002106
eigenvalues EBANDS = -2133.15923092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46160569 eV
energy without entropy = -383.51162675 energy(sigma->0) = -383.47827938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1193138E-04 (-0.6175974E-07)
number of electron 184.0000053 magnetization
augmentation part 6.1449999 magnetization
Broyden mixing:
rms(total) = 0.86195E-04 rms(broyden)= 0.86167E-04
rms(prec ) = 0.93690E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7478
8.7695 6.7084 4.3700 2.6454 2.6454 1.9037 1.9037 1.3660 1.3660 1.2174
1.2174 1.2361 1.1341 1.1341 0.3115 0.4051 0.4051 0.9148 0.9148 0.9019
0.9019 0.8319 0.8319 0.8391 0.8391 0.7379 0.7379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.29632499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29927571
PAW double counting = 18965.54363268 -18821.08522823
entropy T*S EENTRO = 0.05002045
eigenvalues EBANDS = -2133.15365256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46161762 eV
energy without entropy = -383.51163807 energy(sigma->0) = -383.47829111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1133256E-04 (-0.6554944E-07)
number of electron 184.0000053 magnetization
augmentation part 6.1449897 magnetization
Broyden mixing:
rms(total) = 0.58800E-04 rms(broyden)= 0.58709E-04
rms(prec ) = 0.63165E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7373
8.7955 6.9566 4.5857 2.8380 2.5374 1.8836 1.7061 1.3147 1.3147 1.3673
1.3673 1.1904 1.0825 1.0825 0.3115 0.4051 0.4051 0.9116 0.9116 0.9995
0.9995 0.8825 0.8825 0.8099 0.8120 0.8120 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.30096833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29933310
PAW double counting = 18965.65956734 -18821.20117602
entropy T*S EENTRO = 0.05002124
eigenvalues EBANDS = -2133.14906561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46162895 eV
energy without entropy = -383.51165020 energy(sigma->0) = -383.47830270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2791347E-05 (-0.1836684E-07)
number of electron 184.0000053 magnetization
augmentation part 6.1449897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14397.93895372
-Hartree energ DENC = -20755.30091013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29928258
PAW double counting = 18965.62563290 -18821.16723389
entropy T*S EENTRO = 0.05002182
eigenvalues EBANDS = -2133.14908434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46163175 eV
energy without entropy = -383.51165357 energy(sigma->0) = -383.47830569
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5623 2 -57.3981 3 -57.9544 4 -57.6460 5 -57.5498
6 -58.0411 7 -93.0390 8 -93.4970 9 -93.0196 10 -92.7508
11 -92.7765 12 -93.1634 13 -93.5895 14 -93.1508 15 -92.8430
16 -92.8092 17 -79.3443 18 -79.6817 19 -80.4272 20 -80.2295
21 -79.5535 22 -79.8245 23 -80.5090 24 -80.2916 25 -71.9703
26 -72.2405 27 -72.1885 28 -71.9609 29 -72.1766 30 -72.3483
31 -41.6928 32 -41.5959 33 -43.3901 34 -41.2022 35 -41.1590
36 -41.2620 37 -41.7527 38 -41.7856 39 -41.7178 40 -44.7405
41 -44.6700 42 -39.7235 43 -39.7515 44 -39.6719 45 -39.7816
46 -39.7053 47 -39.8138 48 -42.9370 49 -42.9430 50 -42.7856
51 -42.9031 52 -41.8017 53 -41.7134 54 -43.5791 55 -41.4032
56 -41.3567 57 -41.4781 58 -41.8211 59 -41.8515 60 -41.7963
61 -44.8306 62 -44.7623 63 -39.9232 64 -39.8468 65 -39.8643
66 -39.8391 67 -39.7500 68 -39.8034 69 -42.9140 70 -42.9280
71 -43.0599 72 -43.0628
E-fermi : -5.2057 XC(G=0): -1.0317 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0728 2.00000
2 -24.9977 2.00000
3 -24.5234 2.00000
4 -24.4395 2.00000
5 -24.1770 2.00000
6 -24.0308 2.00000
7 -23.6715 2.00000
8 -23.5040 2.00000
9 -20.5289 2.00000
10 -20.5275 2.00000
11 -20.3443 2.00000
12 -20.3263 2.00000
13 -19.5598 2.00000
14 -19.5314 2.00000
15 -17.3212 2.00000
16 -17.2164 2.00000
17 -16.8425 2.00000
18 -16.6877 2.00000
19 -16.4269 2.00000
20 -16.2643 2.00000
21 -13.7296 2.00000
22 -13.5842 2.00000
23 -13.3878 2.00000
24 -13.2149 2.00000
25 -12.8083 2.00000
26 -12.7728 2.00000
27 -12.5700 2.00000
28 -12.5062 2.00000
29 -12.2817 2.00000
30 -12.1117 2.00000
31 -11.7276 2.00000
32 -11.5949 2.00000
33 -11.4670 2.00000
34 -11.3363 2.00000
35 -11.3170 2.00000
36 -11.1731 2.00000
37 -10.5691 2.00000
38 -10.5245 2.00000
39 -10.2715 2.00000
40 -10.1695 2.00000
41 -10.0240 2.00000
42 -9.9162 2.00000
43 -9.8624 2.00000
44 -9.7740 2.00000
45 -9.6727 2.00000
46 -9.6424 2.00000
47 -9.5427 2.00000
48 -9.5050 2.00000
49 -9.4210 2.00000
50 -9.3750 2.00000
51 -9.3232 2.00000
52 -9.2202 2.00000
53 -9.1319 2.00000
54 -9.0825 2.00000
55 -9.0693 2.00000
56 -8.9242 2.00000
57 -8.8231 2.00000
58 -8.6998 2.00000
59 -8.6438 2.00000
60 -8.6270 2.00000
61 -8.4971 2.00000
62 -8.4455 2.00000
63 -8.2174 2.00000
64 -8.1826 2.00000
65 -8.1175 2.00000
66 -8.0607 2.00000
67 -7.9128 2.00000
68 -7.9056 2.00000
69 -7.8553 2.00000
70 -7.7798 2.00000
71 -7.5416 2.00000
72 -7.4730 2.00000
73 -7.4530 2.00000
74 -7.3432 2.00000
75 -7.2125 2.00000
76 -7.1219 2.00000
77 -7.0822 2.00000
78 -7.0037 2.00000
79 -6.8897 2.00000
80 -6.8296 2.00000
81 -6.7988 2.00000
82 -6.7120 2.00000
83 -6.6989 2.00000
84 -6.5404 2.00000
85 -6.1139 2.00000
86 -6.0579 2.00000
87 -5.9226 2.00000
88 -5.8758 2.00002
89 -5.4177 2.06056
90 -5.4079 2.05249
91 -5.3668 1.98294
92 -5.3413 1.90398
93 -0.8327 -0.00000
94 -0.7570 -0.00000
95 -0.3827 -0.00000
96 -0.3196 -0.00000
97 -0.2028 -0.00000
98 -0.1081 -0.00000
99 -0.0416 -0.00000
100 -0.0194 -0.00000
101 0.1538 0.00000
102 0.2466 0.00000
103 0.2777 0.00000
104 0.3386 0.00000
105 0.3885 0.00000
106 0.4019 0.00000
107 0.5172 0.00000
108 0.5283 0.00000
109 0.5524 0.00000
110 0.6174 0.00000
111 0.6350 0.00000
112 0.6699 0.00000
113 0.6832 0.00000
114 0.7054 0.00000
115 0.7583 0.00000
116 0.7858 0.00000
117 0.8038 0.00000
118 0.8212 0.00000
119 0.8410 0.00000
120 0.8595 0.00000
121 0.9075 0.00000
122 0.9219 0.00000
123 0.9415 0.00000
124 1.0492 0.00000
125 1.0732 0.00000
126 1.0822 0.00000
127 1.0949 0.00000
128 1.1183 0.00000
129 1.1600 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.658 0.005 -0.010
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.003 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.270 -3.083 0.099 0.199 -0.036 0.015 0.031 -0.006
-3.083 1.335 -0.075 -0.158 0.034 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.199 -0.158 -0.000 1.588 0.002 -0.003 0.131 -0.002
-0.036 0.034 -0.005 0.002 1.604 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4960.28008 3996.11194 5441.53412 636.41985 -456.90335 1321.47643
Hartree 6942.72670 6124.30833 7688.26626 544.28787 -387.72625 1282.54950
E(xc) -723.92115 -724.20073 -724.04048 0.24336 -0.30408 -0.10232
Local -13893.31797-12109.49444-15098.81422 -1174.39035 823.74304 -2607.21885
n-local -65.27956 -62.54382 -64.05426 -0.30246 0.05745 -1.76755
augment 10.90733 10.17775 10.03796 -0.32119 1.42552 -0.01442
Kinetic 2746.46948 2742.18680 2723.02708 -5.29358 19.88952 5.42425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3723292 -10.6914264 -11.2807927 0.6434902 0.1818501 0.3470428
in kB -1.6684593 -1.9032846 -2.0082034 0.1145539 0.0323729 0.0617805
external PRESSURE = -1.8599824 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.976E+02 -.318E+02 -.107E+03 -.965E+02 0.304E+02 0.103E+03 -.110E+01 0.132E+01 0.329E+01 -.268E-04 -.184E-04 0.243E-04
0.568E+02 0.183E+03 0.265E+02 -.564E+02 -.180E+03 -.262E+02 -.344E+00 -.308E+01 -.296E+00 -.116E-05 -.131E-04 0.206E-04
0.154E+03 0.112E+03 0.249E+02 -.152E+03 -.110E+03 -.246E+02 -.169E+01 -.257E+01 -.262E+00 -.170E-04 0.270E-04 0.164E-04
-.133E+03 -.306E+02 -.103E+03 0.130E+03 0.309E+02 0.101E+03 0.259E+01 -.241E+00 0.258E+01 0.892E-05 0.862E-06 -.206E-04
0.748E+02 -.613E+02 -.101E+03 -.718E+02 0.611E+02 0.100E+03 -.311E+01 0.902E-01 0.749E+00 0.724E-04 0.170E-04 0.266E-04
0.534E+02 -.150E+03 -.621E+02 -.512E+02 0.148E+03 0.609E+02 -.219E+01 0.167E+01 0.125E+01 0.293E-04 -.517E-04 0.432E-04
0.828E+02 0.545E+02 -.207E+01 -.851E+02 -.563E+02 0.509E+00 0.230E+01 0.183E+01 0.154E+01 0.381E-04 -.192E-04 0.113E-03
0.116E+03 0.231E+02 -.202E+02 -.116E+03 -.259E+02 0.220E+02 0.151E+00 0.280E+01 -.177E+01 -.690E-04 0.235E-04 0.625E-04
-.216E+02 -.160E+03 0.244E+02 0.232E+02 0.163E+03 -.258E+02 -.168E+01 -.245E+01 0.137E+01 -.127E-03 -.372E-04 0.481E-04
-.521E+02 0.999E+02 0.769E+02 0.537E+02 -.100E+03 -.775E+02 -.147E+01 0.401E+00 0.821E+00 -.668E-04 -.130E-03 0.177E-04
0.157E+02 0.163E+03 -.777E+02 -.159E+02 -.165E+03 0.788E+02 0.224E+00 0.216E+01 -.121E+01 -.682E-04 -.793E-06 0.412E-04
-.404E+02 -.494E+02 -.452E+02 0.386E+02 0.525E+02 0.464E+02 0.190E+01 -.312E+01 -.122E+01 0.103E-03 -.828E-04 0.835E-04
-.393E+02 -.897E+02 -.550E+02 0.375E+02 0.893E+02 0.576E+02 0.180E+01 0.464E+00 -.263E+01 0.728E-04 -.753E-05 0.295E-04
-.207E+03 0.103E+03 0.504E+02 0.210E+03 -.105E+03 -.519E+02 -.203E+01 0.215E+01 0.152E+01 0.823E-04 0.708E-04 0.423E-05
0.522E+02 0.998E+02 0.877E+02 -.542E+02 -.100E+03 -.894E+02 0.199E+01 0.539E+00 0.175E+01 0.373E-04 -.621E-04 -.208E-04
0.749E+02 0.112E+03 -.101E+03 -.763E+02 -.112E+03 0.103E+03 0.138E+01 0.176E+00 -.186E+01 0.406E-04 -.899E-05 0.219E-04
-.853E+02 -.587E+02 0.263E+03 0.121E+03 0.543E+02 -.274E+03 -.354E+02 0.445E+01 0.110E+02 -.585E-04 -.272E-04 0.346E-04
0.756E+02 -.579E+02 -.103E+03 -.825E+02 0.552E+02 0.120E+03 0.685E+01 0.271E+01 -.174E+02 -.370E-04 -.516E-04 0.786E-04
0.646E+02 -.113E+03 0.243E+03 -.307E+02 0.104E+03 -.242E+03 -.339E+02 0.868E+01 -.148E+01 -.363E-04 -.655E-04 0.149E-04
0.234E+03 -.228E+03 -.539E+02 -.218E+03 0.261E+03 0.461E+02 -.159E+02 -.332E+02 0.789E+01 0.210E-04 -.191E-04 0.798E-04
-.225E+02 0.191E+02 0.290E+03 0.490E+01 -.471E+02 -.307E+03 0.176E+02 0.280E+02 0.176E+02 0.165E-03 0.459E-04 0.188E-04
-.210E+03 0.471E+02 -.807E+02 0.216E+03 -.455E+02 0.951E+02 -.562E+01 -.165E+01 -.144E+02 0.751E-04 -.547E-04 -.698E-05
-.883E+02 -.116E+03 0.252E+03 0.788E+02 0.828E+02 -.257E+03 0.955E+01 0.332E+02 0.559E+01 0.656E-04 -.852E-04 -.426E-04
-.308E+03 -.174E+03 -.271E+02 0.334E+03 0.161E+03 0.338E+01 -.262E+02 0.135E+02 0.237E+02 0.113E-04 -.158E-03 -.481E-04
-.534E+01 0.514E+02 -.105E+02 0.505E+01 -.528E+02 0.114E+02 0.226E+00 0.132E+01 -.889E+00 -.120E-03 -.671E-04 0.576E-04
0.967E+02 0.420E+02 -.203E+03 -.955E+02 -.574E+02 0.206E+03 -.107E+01 0.154E+02 -.335E+01 -.414E-04 0.345E-04 0.147E-04
0.757E+01 -.128E+03 0.774E+02 -.234E+02 0.130E+03 -.850E+02 0.161E+02 -.193E+01 0.751E+01 0.257E-04 0.181E-05 0.360E-04
-.388E+02 0.128E+03 0.946E+00 0.376E+02 -.129E+03 -.659E+00 0.117E+01 0.568E+00 -.378E+00 0.685E-04 -.236E-04 -.269E-04
-.674E+02 0.795E+02 -.211E+03 0.541E+02 -.848E+02 0.217E+03 0.133E+02 0.539E+01 -.607E+01 0.307E-04 -.213E-04 -.104E-03
-.728E+02 0.182E+03 0.100E+03 0.590E+02 -.183E+03 -.106E+03 0.138E+02 0.103E+01 0.585E+01 0.269E-04 0.626E-04 0.537E-04
0.439E+02 0.277E+02 -.720E+02 -.455E+02 -.304E+02 0.762E+02 0.163E+01 0.270E+01 -.421E+01 -.940E-05 -.431E-06 0.133E-04
0.875E+01 -.740E+02 -.425E+02 -.761E+01 0.788E+02 0.443E+02 -.116E+01 -.485E+01 -.177E+01 -.661E-05 -.129E-05 0.117E-04
0.443E+02 -.488E+02 0.768E+02 -.504E+02 0.523E+02 -.807E+02 0.604E+01 -.358E+01 0.388E+01 -.285E-04 0.749E-05 -.125E-04
0.265E+02 0.634E+02 -.495E+02 -.273E+02 -.657E+02 0.543E+02 0.731E+00 0.233E+01 -.481E+01 0.619E-05 -.440E-05 0.394E-05
-.363E+02 0.602E+02 0.336E+02 0.410E+02 -.621E+02 -.356E+02 -.466E+01 0.192E+01 0.196E+01 0.274E-05 -.115E-04 0.753E-05
0.494E+02 0.582E+02 0.412E+02 -.533E+02 -.599E+02 -.445E+02 0.387E+01 0.169E+01 0.329E+01 0.262E-05 -.507E-05 0.267E-05
0.717E+02 0.141E+02 0.469E+02 -.756E+02 -.135E+02 -.506E+02 0.387E+01 -.578E+00 0.367E+01 0.421E-06 0.403E-05 0.225E-05
0.566E+02 0.404E+02 -.475E+02 -.589E+02 -.421E+02 0.520E+02 0.228E+01 0.176E+01 -.450E+01 -.121E-05 0.866E-05 0.873E-05
0.311E+01 0.679E+02 0.276E+02 0.113E+00 -.718E+02 -.294E+02 -.324E+01 0.395E+01 0.174E+01 -.762E-06 0.638E-05 0.242E-05
0.646E+02 -.603E+02 0.928E+02 -.691E+02 0.643E+02 -.984E+02 0.459E+01 -.400E+01 0.561E+01 -.151E-04 -.107E-05 -.126E-04
0.113E+03 0.555E+00 -.445E+02 -.120E+03 -.244E+01 0.477E+02 0.736E+01 0.188E+01 -.330E+01 0.530E-04 0.853E-05 -.640E-05
-.114E+02 -.347E+02 0.490E+02 0.125E+02 0.356E+02 -.519E+02 -.106E+01 -.876E+00 0.288E+01 -.122E-04 0.145E-05 0.821E-06
0.845E+01 -.628E+02 -.275E+02 -.851E+01 0.653E+02 0.295E+02 0.503E-01 -.246E+01 -.191E+01 -.114E-04 -.212E-05 0.137E-04
-.132E+02 0.399E+02 -.897E+01 0.147E+02 -.419E+02 0.105E+02 -.153E+01 0.202E+01 -.163E+01 -.420E-05 -.236E-04 0.869E-05
-.684E+01 0.241E+02 0.564E+02 0.695E+01 -.250E+02 -.596E+02 -.186E+00 0.781E+00 0.301E+01 -.548E-05 -.194E-04 -.101E-04
0.261E+02 0.600E+02 -.165E+01 -.281E+02 -.620E+02 0.409E+00 0.194E+01 0.204E+01 0.126E+01 -.653E-06 -.423E-05 -.529E-06
-.167E+02 0.438E+02 -.317E+02 0.191E+02 -.453E+02 0.329E+02 -.248E+01 0.146E+01 -.121E+01 -.125E-04 -.363E-05 -.580E-05
0.861E+02 -.192E+02 -.259E+02 -.929E+02 0.215E+02 0.247E+02 0.674E+01 -.226E+01 0.116E+01 0.275E-04 -.676E-05 0.879E-05
-.183E+02 -.437E+02 -.785E+02 0.217E+02 0.479E+02 0.832E+02 -.335E+01 -.425E+01 -.470E+01 -.247E-04 -.144E-04 -.213E-04
-.464E+02 -.348E+02 0.639E+02 0.516E+02 0.366E+02 -.682E+02 -.538E+01 -.179E+01 0.423E+01 0.562E-04 0.221E-04 -.454E-04
0.395E+00 -.553E+02 -.600E+02 0.498E+00 0.585E+02 0.665E+02 -.939E+00 -.318E+01 -.639E+01 0.481E-05 0.328E-04 0.683E-04
-.206E+02 -.105E+02 -.859E+02 0.200E+02 0.106E+02 0.911E+02 0.647E+00 -.557E-01 -.523E+01 0.719E-06 0.367E-05 -.761E-06
-.945E+02 0.158E+02 -.751E+01 0.995E+02 -.176E+02 0.668E+01 -.494E+01 0.179E+01 0.850E+00 -.457E-05 -.192E-05 -.770E-05
-.382E+02 -.613E+02 0.763E+02 0.413E+02 0.680E+02 -.794E+02 -.319E+01 -.669E+01 0.306E+01 0.442E-04 0.566E-04 -.271E-04
0.142E+02 -.562E+01 -.823E+02 -.143E+02 0.476E+01 0.876E+02 0.162E+00 0.888E+00 -.531E+01 0.667E-05 0.352E-05 0.180E-04
0.398E+02 0.273E+02 0.423E+01 -.429E+02 -.312E+02 -.651E+01 0.290E+01 0.396E+01 0.234E+01 0.140E-04 -.835E-05 0.843E-05
0.417E+02 -.646E+02 -.898E+01 -.441E+02 0.692E+02 0.797E+01 0.234E+01 -.468E+01 0.103E+01 0.792E-05 0.120E-04 0.992E-05
0.110E+02 -.819E+02 0.141E+02 -.112E+02 0.868E+02 -.162E+02 0.173E+00 -.492E+01 0.213E+01 0.477E-05 -.355E-04 0.175E-04
0.408E+01 -.356E+02 -.734E+02 -.384E+01 0.362E+02 0.787E+02 -.227E+00 -.560E+00 -.531E+01 0.255E-05 -.123E-04 0.492E-05
0.620E+02 -.151E+02 -.349E+00 -.667E+02 0.128E+02 -.741E+00 0.475E+01 0.230E+01 0.108E+01 0.214E-04 -.394E-05 0.129E-04
-.341E+02 -.892E+02 0.870E+02 0.360E+02 0.956E+02 -.921E+02 -.189E+01 -.631E+01 0.506E+01 0.110E-04 -.772E-05 -.195E-04
-.376E+02 -.900E+02 -.719E+02 0.379E+02 0.961E+02 0.778E+02 -.363E+00 -.604E+01 -.579E+01 -.420E-05 -.721E-04 -.407E-04
-.467E+02 0.150E+02 0.514E+02 0.474E+02 -.152E+02 -.544E+02 -.713E+00 0.145E+00 0.298E+01 0.157E-04 -.468E-05 0.288E-05
-.715E+02 0.258E+02 -.192E+02 0.739E+02 -.267E+02 0.209E+02 -.243E+01 0.831E+00 -.171E+01 0.740E-05 -.503E-05 -.842E-05
0.369E+02 0.442E+02 0.377E-01 -.396E+02 -.456E+02 0.964E+00 0.264E+01 0.134E+01 -.981E+00 0.373E-05 -.577E-05 0.618E-06
0.647E+01 0.155E+01 0.525E+02 -.700E+01 0.242E+00 -.550E+02 0.546E+00 -.178E+01 0.249E+01 0.119E-04 -.934E-05 0.661E-05
0.364E+02 -.229E+01 -.283E+02 -.388E+02 0.427E+01 0.285E+02 0.233E+01 -.200E+01 -.218E+00 0.108E-04 -.539E-05 -.205E-05
0.178E+02 0.575E+02 -.250E+02 -.189E+02 -.604E+02 0.254E+02 0.108E+01 0.286E+01 -.385E+00 0.910E-05 -.121E-05 -.156E-04
-.285E+02 -.577E+02 -.549E+02 0.298E+02 0.645E+02 0.565E+02 -.131E+01 -.685E+01 -.162E+01 0.961E-06 -.171E-04 -.195E-04
-.762E+02 0.571E+02 -.450E+02 0.818E+02 -.612E+02 0.465E+02 -.568E+01 0.410E+01 -.150E+01 -.793E-05 0.941E-05 -.280E-04
-.703E+02 0.118E+02 0.650E+02 0.755E+02 -.103E+02 -.699E+02 -.515E+01 -.152E+01 0.481E+01 -.737E-05 0.127E-04 0.271E-04
-.347E+02 0.836E+02 -.326E+02 0.366E+02 -.890E+02 0.368E+02 -.190E+01 0.542E+01 -.427E+01 -.368E-05 0.365E-04 -.302E-05
-----------------------------------------------------------------------------------------------
0.358E+02 -.567E+02 -.325E+02 -.213E-13 -.171E-12 -.114E-12 -.358E+02 0.567E+02 0.325E+02 0.471E-03 -.783E-03 0.646E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31961 10.55586 4.77619 0.021008 -0.015894 0.006698
7.87478 7.94632 4.05309 -0.008156 -0.022334 0.009328
3.97068 9.12999 3.30146 0.000711 -0.007962 -0.004827
19.51882 12.77434 7.40732 0.073155 0.030691 0.005629
16.66761 11.62115 7.50890 -0.136977 -0.089899 -0.077156
17.99048 15.50859 7.40271 -0.004735 -0.007225 -0.013770
7.93186 9.80900 4.15171 0.038789 -0.005407 -0.013373
4.92036 10.72241 3.56401 -0.013108 -0.042095 0.024343
10.67392 10.80514 5.29794 -0.045829 -0.057502 -0.043621
13.31431 9.49260 5.26374 0.131316 0.033264 0.126977
11.10750 8.45322 7.16568 -0.028343 -0.016077 -0.051591
18.34138 11.49825 6.71519 0.019162 -0.025974 -0.021215
19.42313 14.50178 6.73054 0.013786 0.035871 0.010725
19.21906 8.43345 6.64308 0.034405 0.016377 -0.001946
17.26670 6.40899 5.57874 0.017612 0.068328 0.018394
17.11159 7.32050 8.50649 0.022583 -0.028887 0.072065
8.30134 10.44506 2.67136 0.003592 0.032754 -0.025512
9.12990 10.22708 5.21204 -0.030816 0.018464 0.009063
5.65000 11.24403 2.14995 -0.035270 0.036176 -0.045065
3.85986 11.93630 3.98346 -0.077706 0.050949 0.016036
18.19497 11.66333 5.07074 0.026195 0.002994 0.099652
18.92427 9.99621 7.05968 0.022481 0.005744 -0.010128
19.31097 14.27545 5.07375 -0.020141 0.001381 0.018334
20.84350 15.33868 6.96684 0.037037 -0.025484 -0.070190
11.70592 9.53853 5.92019 -0.055919 -0.053145 -0.003958
10.22953 9.20735 8.44538 0.045055 0.012166 0.016533
13.89400 11.12198 5.29469 0.309789 0.071418 -0.085472
17.85212 7.39619 6.91148 0.009292 -0.019337 -0.091452
18.16964 7.69778 9.81151 0.001344 0.047097 -0.007344
18.31205 5.15372 5.01434 -0.010989 -0.021597 0.051582
5.97069 9.98379 5.65282 -0.004288 0.012460 0.015623
6.56025 11.57226 5.13598 -0.011400 -0.005588 0.001488
7.54724 10.87819 2.21803 0.015457 -0.036171 0.027788
7.71735 7.48075 5.03648 -0.012986 0.001034 0.034967
8.82487 7.56192 3.65283 0.009583 0.007450 -0.014910
7.07170 7.60988 3.38038 -0.010180 -0.012437 -0.014075
3.17627 9.25939 2.55007 -0.000355 -0.010496 0.003529
3.50177 8.77988 4.23543 0.008560 0.009609 -0.019937
4.63829 8.32962 2.94800 -0.009939 -0.002212 0.000004
5.09082 11.70704 1.50500 0.022063 -0.016065 0.022781
3.00519 11.68635 4.36759 0.040999 -0.000566 -0.020470
11.16957 11.20243 3.95528 -0.008280 0.018323 -0.056683
10.64425 11.97701 6.21511 -0.011608 0.037861 0.043262
14.07343 8.48429 6.07730 -0.015929 0.031581 -0.047614
13.39958 9.11599 3.82801 -0.075474 -0.103864 -0.114229
10.16675 7.46997 6.55625 -0.007226 -0.015826 0.022326
12.29759 7.76924 7.74527 -0.014057 0.013353 0.011701
9.28311 9.53862 8.27543 -0.033218 -0.004809 -0.013196
10.70694 9.82255 9.10115 -0.000188 -0.010663 -0.001952
14.68193 11.37034 4.69035 -0.146966 -0.053971 -0.010294
14.03685 11.55988 6.20105 -0.046356 0.068537 0.129495
19.37657 12.79485 8.50096 0.058111 0.030653 0.017554
20.54212 12.40917 7.22238 0.089325 0.025956 0.016975
18.59280 12.48899 4.72072 -0.034442 -0.016416 0.026565
16.64789 11.44554 8.59440 0.107352 0.030011 -0.030213
16.07874 10.82499 7.03269 -0.251299 0.001683 0.048870
16.19019 12.58939 7.29417 -0.033581 -0.029220 0.018612
17.96705 16.51814 6.96183 0.009300 -0.023526 0.008951
18.05264 15.61986 8.49776 0.017003 -0.002219 -0.032269
17.02524 15.02915 7.17926 0.011744 -0.007060 -0.009228
19.53235 15.02816 4.50311 0.004159 0.006077 -0.006660
20.85670 16.03046 7.64223 -0.002167 0.080449 0.073919
19.56048 8.33670 5.19005 0.004596 -0.017245 0.007964
20.39545 8.02617 7.46610 -0.019263 -0.026853 -0.016244
16.01386 5.77153 6.06967 -0.022216 -0.010649 0.020339
17.01902 7.26502 4.38425 0.009891 0.009660 0.013782
15.99104 8.30245 8.61016 0.005043 -0.011650 -0.009252
16.60450 5.92628 8.67996 0.009852 0.028253 -0.003559
18.36526 8.67285 10.02963 -0.011424 -0.049038 -0.004272
18.98320 7.12009 10.01117 -0.018199 0.006581 -0.013231
19.04847 5.37250 4.34863 0.024168 0.002893 -0.020723
18.59248 4.39108 5.62798 -0.005493 0.019261 -0.026222
-----------------------------------------------------------------------------------
total drift: 0.035935 -0.041591 0.014500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4616317455 eV
energy without entropy= -383.5116535666 energy(sigma->0) = -383.47830569
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.185
5 0.673 1.511 0.017 2.201
6 0.671 1.502 0.017 2.191
7 0.667 0.961 0.334 1.962
8 0.673 0.960 0.319 1.952
9 0.678 0.963 0.267 1.908
10 0.680 0.988 0.239 1.907
11 0.679 0.981 0.235 1.895
12 0.667 0.967 0.338 1.972
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.912
15 0.679 0.980 0.235 1.893
16 0.679 0.978 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.202
25 0.974 2.197 0.006 3.177
26 0.964 2.234 0.014 3.211
27 0.970 2.224 0.014 3.209
28 0.975 2.193 0.006 3.174
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 696.371
User time (sec): 618.284
System time (sec): 78.088
Elapsed time (sec): 698.665
Maximum memory used (kb): 1305736.
Average memory used (kb): N/A
Minor page faults: 387988
Major page faults: 0
Voluntary context switches: 13438