iterations/neb0_image05_iter57_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 09:59:01
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.266 0.396 0.276- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.651 0.640 0.488- 53 1.10 52 1.11 12 1.86 13 1.86
5 0.557 0.581 0.507- 56 1.10 55 1.10 57 1.11 12 1.85
6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.268 0.490 0.282- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.167 0.535 0.243- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.445 0.473 0.350- 44 1.48 45 1.51 27 1.73 25 1.74
11 0.373 0.421 0.482- 46 1.49 47 1.49 26 1.73 25 1.74
12 0.611 0.577 0.446- 21 1.64 22 1.65 5 1.85 4 1.86
13 0.645 0.727 0.443- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.437- 63 1.48 64 1.49 22 1.64 28 1.74
15 0.572 0.321 0.365- 66 1.47 65 1.49 30 1.73 28 1.78
16 0.567 0.366 0.562- 68 1.48 67 1.51 29 1.72 28 1.76
17 0.280 0.521 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.354- 7 1.64 9 1.65
19 0.191 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.596 0.272- 41 0.97 8 1.67
21 0.601 0.585 0.339- 54 0.97 12 1.64
22 0.630 0.501 0.466- 14 1.64 12 1.65
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.770 0.457- 62 0.98 13 1.67
25 0.392 0.475 0.398- 10 1.74 11 1.74 9 1.75
26 0.344 0.460 0.569- 49 1.02 48 1.02 11 1.73
27 0.458 0.557 0.342- 51 1.01 50 1.02 10 1.73
28 0.592 0.371 0.455- 14 1.74 16 1.76 15 1.78
29 0.603 0.386 0.648- 69 1.00 70 1.01 16 1.72
30 0.606 0.258 0.328- 72 1.02 71 1.03 15 1.73
31 0.203 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.104 0.583 0.298- 20 0.97
42 0.375 0.559 0.269- 9 1.48
43 0.358 0.598 0.421- 9 1.50
44 0.473 0.429 0.406- 10 1.48
45 0.447 0.447 0.255- 10 1.51
46 0.342 0.372 0.444- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.489 0.566 0.314- 27 1.02
51 0.456 0.582 0.400- 27 1.01
52 0.645 0.642 0.561- 4 1.11
53 0.686 0.625 0.477- 4 1.10
54 0.615 0.624 0.311- 21 0.97
55 0.559 0.579 0.580- 5 1.10
56 0.540 0.537 0.482- 5 1.10
57 0.538 0.627 0.488- 5 1.11
58 0.596 0.827 0.459- 6 1.10
59 0.599 0.782 0.561- 6 1.10
60 0.564 0.752 0.473- 6 1.10
61 0.648 0.752 0.293- 23 0.97
62 0.692 0.803 0.504- 24 0.98
63 0.649 0.417 0.341- 14 1.48
64 0.677 0.401 0.492- 14 1.49
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.47
67 0.529 0.415 0.569- 16 1.51
68 0.550 0.297 0.573- 16 1.48
69 0.608 0.434 0.664- 29 1.00
70 0.629 0.357 0.662- 29 1.01
71 0.631 0.269 0.284- 30 1.03
72 0.616 0.219 0.368- 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)
0.214077520 0.527103530 0.323424640
0.265895820 0.396391160 0.276079480
0.135904930 0.455579770 0.225364330
0.651161450 0.640310880 0.488350090
0.557475810 0.581429070 0.506992460
0.596663210 0.775920210 0.487884730
0.267958800 0.489715720 0.282482830
0.167411990 0.535237450 0.243111840
0.358542470 0.539583820 0.358020980
0.444777220 0.472917630 0.349537020
0.373293550 0.421447490 0.482402950
0.610952760 0.576894300 0.446004540
0.645050420 0.726557700 0.442845070
0.637766010 0.422202180 0.437043810
0.571764610 0.321259090 0.365437020
0.567180300 0.366045500 0.561643190
0.280399360 0.520590730 0.183262190
0.306747210 0.511517860 0.353794090
0.191470010 0.562144950 0.148748300
0.131855030 0.595713020 0.272012350
0.600874210 0.585371490 0.338952580
0.629630480 0.500602840 0.465542460
0.639898030 0.715091860 0.332661870
0.692096230 0.769758910 0.456937560
0.392025130 0.474657670 0.398200370
0.344487510 0.459614090 0.568676530
0.458267500 0.556842470 0.341595160
0.591921860 0.370993550 0.455222490
0.602699430 0.385930090 0.647919630
0.606172670 0.257975160 0.328204020
0.202619340 0.498833920 0.382204430
0.222283160 0.577892940 0.347270570
0.255450950 0.542951360 0.153170760
0.260504680 0.373021960 0.341632310
0.297551960 0.377079440 0.249197050
0.239134620 0.379827060 0.231038000
0.109440280 0.462214700 0.175482280
0.120274240 0.438422200 0.287646260
0.157891980 0.415249140 0.201969450
0.172677270 0.584926080 0.106090570
0.103598470 0.582524880 0.297525890
0.374657230 0.559297160 0.268855450
0.358377470 0.597842550 0.420503290
0.472730730 0.429152840 0.405681260
0.447401680 0.446559540 0.255388360
0.341840540 0.371657780 0.444277180
0.413171530 0.387922750 0.521961080
0.312775390 0.476367600 0.557424610
0.360131540 0.490740430 0.612290710
0.488795820 0.565594370 0.313692180
0.456459200 0.581630520 0.400089620
0.645268340 0.641622560 0.561071410
0.686018350 0.624841670 0.477463670
0.614645340 0.624085070 0.311100130
0.558958000 0.578916180 0.580131820
0.540426590 0.536903380 0.481519730
0.538189270 0.626548160 0.487561090
0.595598910 0.826500720 0.458545540
0.598567420 0.781888630 0.560873000
0.564427550 0.751992180 0.472961600
0.647599630 0.751956360 0.293464790
0.692281870 0.803449030 0.503939100
0.648542540 0.417314970 0.340672550
0.676787460 0.401444700 0.492120310
0.530298800 0.289271440 0.399997110
0.563942960 0.364043840 0.287306430
0.529416920 0.415429410 0.569380390
0.550069610 0.297009080 0.572853570
0.608253890 0.433971030 0.663557740
0.629211790 0.356616730 0.661695120
0.631212020 0.269085460 0.283618940
0.615770890 0.219302930 0.368228230
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)
0.21407752 0.52710353 0.32342464
0.26589582 0.39639116 0.27607948
0.13590493 0.45557977 0.22536433
0.65116145 0.64031088 0.48835009
0.55747581 0.58142907 0.50699246
0.59666321 0.77592021 0.48788473
0.26795880 0.48971572 0.28248283
0.16741199 0.53523745 0.24311184
0.35854247 0.53958382 0.35802098
0.44477722 0.47291763 0.34953702
0.37329355 0.42144749 0.48240295
0.61095276 0.57689430 0.44600454
0.64505042 0.72655770 0.44284507
0.63776601 0.42220218 0.43704381
0.57176461 0.32125909 0.36543702
0.56718030 0.36604550 0.56164319
0.28039936 0.52059073 0.18326219
0.30674721 0.51151786 0.35379409
0.19147001 0.56214495 0.14874830
0.13185503 0.59571302 0.27201235
0.60087421 0.58537149 0.33895258
0.62963048 0.50060284 0.46554246
0.63989803 0.71509186 0.33266187
0.69209623 0.76975891 0.45693756
0.39202513 0.47465767 0.39820037
0.34448751 0.45961409 0.56867653
0.45826750 0.55684247 0.34159516
0.59192186 0.37099355 0.45522249
0.60269943 0.38593009 0.64791963
0.60617267 0.25797516 0.32820402
0.20261934 0.49883392 0.38220443
0.22228316 0.57789294 0.34727057
0.25545095 0.54295136 0.15317076
0.26050468 0.37302196 0.34163231
0.29755196 0.37707944 0.24919705
0.23913462 0.37982706 0.23103800
0.10944028 0.46221470 0.17548228
0.12027424 0.43842220 0.28764626
0.15789198 0.41524914 0.20196945
0.17267727 0.58492608 0.10609057
0.10359847 0.58252488 0.29752589
0.37465723 0.55929716 0.26885545
0.35837747 0.59784255 0.42050329
0.47273073 0.42915284 0.40568126
0.44740168 0.44655954 0.25538836
0.34184054 0.37165778 0.44427718
0.41317153 0.38792275 0.52196108
0.31277539 0.47636760 0.55742461
0.36013154 0.49074043 0.61229071
0.48879582 0.56559437 0.31369218
0.45645920 0.58163052 0.40008962
0.64526834 0.64162256 0.56107141
0.68601835 0.62484167 0.47746367
0.61464534 0.62408507 0.31110013
0.55895800 0.57891618 0.58013182
0.54042659 0.53690338 0.48151973
0.53818927 0.62654816 0.48756109
0.59559891 0.82650072 0.45854554
0.59856742 0.78188863 0.56087300
0.56442755 0.75199218 0.47296160
0.64759963 0.75195636 0.29346479
0.69228187 0.80344903 0.50393910
0.64854254 0.41731497 0.34067255
0.67678746 0.40144470 0.49212031
0.53029880 0.28927144 0.39999711
0.56394296 0.36404384 0.28730643
0.52941692 0.41542941 0.56938039
0.55006961 0.29700908 0.57285357
0.60825389 0.43397103 0.66355774
0.62921179 0.35661673 0.66169512
0.63121202 0.26908546 0.28361894
0.61577089 0.21930293 0.36822823
position of ions in cartesian coordinates (Angst):
6.42232560 10.54207060 4.85136960
7.97687460 7.92782320 4.14119220
4.07714790 9.11159540 3.38046495
19.53484350 12.80621760 7.32525135
16.72427430 11.62858140 7.60488690
17.89989630 15.51840420 7.31827095
8.03876400 9.79431440 4.23724245
5.02235970 10.70474900 3.64667760
10.75627410 10.79167640 5.37031470
13.34331660 9.45835260 5.24305530
11.19880650 8.42894980 7.23604425
18.32858280 11.53788600 6.69006810
19.35151260 14.53115400 6.64267605
19.13298030 8.44404360 6.55565715
17.15293830 6.42518180 5.48155530
17.01540900 7.32091000 8.42464785
8.41198080 10.41181460 2.74893285
9.20241630 10.23035720 5.30691135
5.74410030 11.24289900 2.23122450
3.95565090 11.91426040 4.08018525
18.02622630 11.70742980 5.08428870
18.88891440 10.01205680 6.98313690
19.19694090 14.30183720 4.98992805
20.76288690 15.39517820 6.85406340
11.76075390 9.49315340 5.97300555
10.33462530 9.19228180 8.53014795
13.74802500 11.13684940 5.12392740
17.75765580 7.41987100 6.82833735
18.08098290 7.71860180 9.71879445
18.18518010 5.15950320 4.92306030
6.07858020 9.97667840 5.73306645
6.66849480 11.55785880 5.20905855
7.66352850 10.85902720 2.29756140
7.81514040 7.46043920 5.12448465
8.92655880 7.54158880 3.73795575
7.17403860 7.59654120 3.46557000
3.28320840 9.24429400 2.63223420
3.60822720 8.76844400 4.31469390
4.73675940 8.30498280 3.02954175
5.18031810 11.69852160 1.59135855
3.10795410 11.65049760 4.46288835
11.23971690 11.18594320 4.03283175
10.75132410 11.95685100 6.30754935
14.18192190 8.58305680 6.08521890
13.42205040 8.93119080 3.83082540
10.25521620 7.43315560 6.66415770
12.39514590 7.75845500 7.82941620
9.38326170 9.52735200 8.36136915
10.80394620 9.81480860 9.18436065
14.66387460 11.31188740 4.70538270
13.69377600 11.63261040 6.00134430
19.35805020 12.83245120 8.41607115
20.58055050 12.49683340 7.16195505
18.43936020 12.48170140 4.66650195
16.76874000 11.57832360 8.70197730
16.21279770 10.73806760 7.22279595
16.14567810 12.53096320 7.31341635
17.86796730 16.53001440 6.87818310
17.95702260 15.63777260 8.41309500
16.93282650 15.03984360 7.09442400
19.42798890 15.03912720 4.40197185
20.76845610 16.06898060 7.55908650
19.45627620 8.34629940 5.11008825
20.30362380 8.02889400 7.38180465
15.90896400 5.78542880 5.99995665
16.91828880 7.28087680 4.30959645
15.88250760 8.30858820 8.54070585
16.50208830 5.94018160 8.59280355
18.24761670 8.67942060 9.95336610
18.87635370 7.13233460 9.92542680
18.93636060 5.38170920 4.25428410
18.47312670 4.38605860 5.52342345
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2385
Maximum index for augmentation-charges 1422 (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) : 0.1448454E+04 (-0.4422809E+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 = 14589.21125139
-Hartree energ DENC = -20105.22837464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01303681
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03725655
eigenvalues EBANDS = -1105.42876503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.45435725 eV
energy without entropy = 1448.41710071 energy(sigma->0) = 1448.44193840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217434E+04 (-0.1140370E+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 = 14589.21125139
-Hartree energ DENC = -20105.22837464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01303681
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05988908
eigenvalues EBANDS = -2322.88556615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.02018867 eV
energy without entropy = 230.96029959 energy(sigma->0) = 231.00022564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5952556E+03 (-0.5920636E+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 = 14589.21125139
-Hartree energ DENC = -20105.22837464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01303681
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02227879
eigenvalues EBANDS = -2918.10351159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.23536706 eV
energy without entropy = -364.25764585 energy(sigma->0) = -364.24279333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6904070E+02 (-0.6878645E+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 = 14589.21125139
-Hartree energ DENC = -20105.22837464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01303681
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03022813
eigenvalues EBANDS = -2987.15216135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27606749 eV
energy without entropy = -433.30629562 energy(sigma->0) = -433.28614353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1563191E+01 (-0.1560445E+01)
number of electron 184.0000133 magnetization
augmentation part 8.2856007 magnetization
Broyden mixing:
rms(total) = 0.42704E+01 rms(broyden)= 0.42680E+01
rms(prec ) = 0.44306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20105.22837464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01303681
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03086280
eigenvalues EBANDS = -2988.71598694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83925840 eV
energy without entropy = -434.87012120 energy(sigma->0) = -434.84954600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600570E+02 (-0.1494864E+02)
number of electron 184.0000110 magnetization
augmentation part 6.3855659 magnetization
Broyden mixing:
rms(total) = 0.20882E+01 rms(broyden)= 0.20874E+01
rms(prec ) = 0.21264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20534.65631080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33980918
PAW double counting = 10142.04896103 -9996.57115252
entropy T*S EENTRO = 0.03634783
eigenvalues EBANDS = -2533.48417384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83356214 eV
energy without entropy = -388.86990997 energy(sigma->0) = -388.84567808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3478827E+01 (-0.1323099E+01)
number of electron 184.0000108 magnetization
augmentation part 6.0956157 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2871 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20677.25417755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53589462
PAW double counting = 15068.00494461 -14923.24823226
entropy T*S EENTRO = 0.01790368
eigenvalues EBANDS = -2394.86402495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35473487 eV
energy without entropy = -385.37263855 energy(sigma->0) = -385.36070276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1483498E+01 (-0.1845239E+00)
number of electron 184.0000108 magnetization
augmentation part 6.1886849 magnetization
Broyden mixing:
rms(total) = 0.42981E+00 rms(broyden)= 0.42976E+00
rms(prec ) = 0.44902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2763 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20751.16472875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54176745
PAW double counting = 17301.34165032 -17156.80003461
entropy T*S EENTRO = 0.04474072
eigenvalues EBANDS = -2323.28758931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87123720 eV
energy without entropy = -383.91597793 energy(sigma->0) = -383.88615078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5379005E+00 (-0.1195036E+00)
number of electron 184.0000108 magnetization
augmentation part 6.1635699 magnetization
Broyden mixing:
rms(total) = 0.10336E+00 rms(broyden)= 0.10322E+00
rms(prec ) = 0.12355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
2.3259 1.0566 1.0566 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20835.18900629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70872190
PAW double counting = 18987.56000866 -18843.32041536
entropy T*S EENTRO = 0.02676774
eigenvalues EBANDS = -2242.57237032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33333669 eV
energy without entropy = -383.36010443 energy(sigma->0) = -383.34225927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7242124E-01 (-0.9511682E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1525842 magnetization
Broyden mixing:
rms(total) = 0.10296E+00 rms(broyden)= 0.10287E+00
rms(prec ) = 0.12137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.3085 1.0745 1.0512 0.7934 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20854.42039578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25413752
PAW double counting = 19077.60759112 -18933.34574198
entropy T*S EENTRO = 0.05514356
eigenvalues EBANDS = -2223.86460686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26091545 eV
energy without entropy = -383.31605900 energy(sigma->0) = -383.27929663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1180773E-01 (-0.2882671E-01)
number of electron 184.0000107 magnetization
augmentation part 6.1489288 magnetization
Broyden mixing:
rms(total) = 0.98992E-01 rms(broyden)= 0.98699E-01
rms(prec ) = 0.11552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.2163 1.4978 1.0545 1.0545 0.5940 0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20861.78328472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36519806
PAW double counting = 19071.26269835 -18926.96722417
entropy T*S EENTRO = 0.04668730
eigenvalues EBANDS = -2216.62613952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24910771 eV
energy without entropy = -383.29579501 energy(sigma->0) = -383.26467015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3102819E-01 (-0.2625919E-02)
number of electron 184.0000107 magnetization
augmentation part 6.1502829 magnetization
Broyden mixing:
rms(total) = 0.76023E-01 rms(broyden)= 0.75976E-01
rms(prec ) = 0.90124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.0976 2.0976 1.0914 1.0914 0.6172 0.5574 0.5574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20876.21206824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58875897
PAW double counting = 19052.66302631 -18908.31187045
entropy T*S EENTRO = 0.05119429
eigenvalues EBANDS = -2202.45007738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21807952 eV
energy without entropy = -383.26927381 energy(sigma->0) = -383.23514429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1729676E-01 (-0.5831632E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1478059 magnetization
Broyden mixing:
rms(total) = 0.58314E-01 rms(broyden)= 0.58100E-01
rms(prec ) = 0.69930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.4833 2.4833 1.1150 1.1150 0.9365 0.5596 0.5596 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20889.93517298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82493287
PAW double counting = 19045.05829950 -18900.67474293
entropy T*S EENTRO = 0.04938189
eigenvalues EBANDS = -2188.97643809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20078277 eV
energy without entropy = -383.25016466 energy(sigma->0) = -383.21724340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9673351E-02 (-0.1953696E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1453576 magnetization
Broyden mixing:
rms(total) = 0.44323E-01 rms(broyden)= 0.44157E-01
rms(prec ) = 0.53531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.6201 2.6201 1.1307 1.1307 0.9030 0.7331 0.6014 0.6014 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20905.57596227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07947879
PAW double counting = 19039.44722385 -18895.03074879
entropy T*S EENTRO = 0.05087020
eigenvalues EBANDS = -2173.61492818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19110942 eV
energy without entropy = -383.24197962 energy(sigma->0) = -383.20806615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3791531E-04 (-0.2371417E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1446587 magnetization
Broyden mixing:
rms(total) = 0.18577E-01 rms(broyden)= 0.18464E-01
rms(prec ) = 0.26413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.8440 2.6297 1.2110 1.2110 0.9359 0.7623 0.7623 0.5742 0.5742 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20915.45800490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21321443
PAW double counting = 19031.74903994 -18887.32291314
entropy T*S EENTRO = 0.05087106
eigenvalues EBANDS = -2163.87631170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19114733 eV
energy without entropy = -383.24201839 energy(sigma->0) = -383.20810435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8204079E-02 (-0.4817501E-03)
number of electron 184.0000107 magnetization
augmentation part 6.1435124 magnetization
Broyden mixing:
rms(total) = 0.19192E-01 rms(broyden)= 0.19176E-01
rms(prec ) = 0.24972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
3.7649 2.5010 1.4897 1.2191 1.2191 0.9999 0.9999 0.5906 0.5906 0.4798
0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20924.58393188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29478608
PAW double counting = 19013.71891431 -18869.28346579
entropy T*S EENTRO = 0.04952405
eigenvalues EBANDS = -2154.84813516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19935141 eV
energy without entropy = -383.24887546 energy(sigma->0) = -383.21585943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1003913E-01 (-0.7219522E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1436376 magnetization
Broyden mixing:
rms(total) = 0.13565E-01 rms(broyden)= 0.13479E-01
rms(prec ) = 0.16713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
4.2648 2.5059 2.0806 1.1451 1.1451 1.1078 0.9014 0.9014 0.5794 0.5794
0.4615 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20936.00580222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38902486
PAW double counting = 18993.77216494 -18849.32642764
entropy T*S EENTRO = 0.05109374
eigenvalues EBANDS = -2143.54240120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20939054 eV
energy without entropy = -383.26048427 energy(sigma->0) = -383.22642178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9091893E-02 (-0.2530552E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1431211 magnetization
Broyden mixing:
rms(total) = 0.77586E-02 rms(broyden)= 0.77477E-02
rms(prec ) = 0.95587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
4.7623 2.4604 2.2521 1.1420 1.1420 1.0995 0.9292 0.9292 0.7450 0.5845
0.5845 0.4636 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20941.04009245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41539517
PAW double counting = 18990.89815394 -18846.45322636
entropy T*S EENTRO = 0.05023341
eigenvalues EBANDS = -2138.54190311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21848243 eV
energy without entropy = -383.26871584 energy(sigma->0) = -383.23522690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5729710E-02 (-0.5078363E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1431119 magnetization
Broyden mixing:
rms(total) = 0.75907E-02 rms(broyden)= 0.75880E-02
rms(prec ) = 0.89516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
5.2092 2.5816 2.5816 1.3456 1.3456 1.0994 1.0349 1.0349 0.8078 0.8078
0.5805 0.5805 0.4605 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20943.36631046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42283025
PAW double counting = 18991.91108553 -18847.46514142
entropy T*S EENTRO = 0.05053808
eigenvalues EBANDS = -2136.23017109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22421214 eV
energy without entropy = -383.27475022 energy(sigma->0) = -383.24105817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9259669E-02 (-0.5732360E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1428222 magnetization
Broyden mixing:
rms(total) = 0.46807E-02 rms(broyden)= 0.46791E-02
rms(prec ) = 0.55476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
6.5023 3.0523 2.3999 1.8610 1.2228 1.2228 0.8912 0.8912 0.8753 0.8821
0.8821 0.5813 0.5813 0.4614 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20945.66717993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42209948
PAW double counting = 19001.21315229 -18856.76801603
entropy T*S EENTRO = 0.05052440
eigenvalues EBANDS = -2133.93700902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23347181 eV
energy without entropy = -383.28399621 energy(sigma->0) = -383.25031328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4959677E-02 (-0.3756340E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1427941 magnetization
Broyden mixing:
rms(total) = 0.35695E-02 rms(broyden)= 0.35448E-02
rms(prec ) = 0.41612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
6.7143 3.0998 2.2573 1.9090 1.2310 1.2310 1.1459 1.1459 0.9155 0.9155
0.7921 0.7921 0.5803 0.5803 0.4615 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20946.90244518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41516356
PAW double counting = 19002.28807334 -18857.84074597
entropy T*S EENTRO = 0.05029076
eigenvalues EBANDS = -2132.70172497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23843149 eV
energy without entropy = -383.28872224 energy(sigma->0) = -383.25519507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2781277E-02 (-0.1960600E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1428939 magnetization
Broyden mixing:
rms(total) = 0.21771E-02 rms(broyden)= 0.21759E-02
rms(prec ) = 0.25436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
6.9941 3.1762 2.2995 1.6697 1.6697 1.2604 1.1184 1.1184 0.9582 0.9582
0.7697 0.7697 0.7792 0.5807 0.5807 0.4614 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.09129056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40893956
PAW double counting = 19001.31297036 -18856.86501877
entropy T*S EENTRO = 0.05032885
eigenvalues EBANDS = -2132.51009918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24121276 eV
energy without entropy = -383.29154162 energy(sigma->0) = -383.25798905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1327472E-02 (-0.3948815E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1427967 magnetization
Broyden mixing:
rms(total) = 0.16493E-02 rms(broyden)= 0.16484E-02
rms(prec ) = 0.19464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
7.5306 3.8514 2.4740 2.4740 1.4047 1.4047 1.0390 1.0390 1.0542 1.0542
0.9982 0.9120 0.7964 0.7964 0.5806 0.5806 0.4615 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.26922162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40806661
PAW double counting = 19001.79389701 -18857.34624128
entropy T*S EENTRO = 0.05032825
eigenvalues EBANDS = -2132.33232619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24254024 eV
energy without entropy = -383.29286848 energy(sigma->0) = -383.25931632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2253994E-02 (-0.1479893E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1428090 magnetization
Broyden mixing:
rms(total) = 0.12434E-02 rms(broyden)= 0.12373E-02
rms(prec ) = 0.14746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
7.8691 4.4246 2.5058 2.5058 1.3973 1.3973 1.1210 1.1210 1.2526 1.0074
1.0074 0.8620 0.8620 0.7942 0.7942 0.5806 0.5806 0.4615 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.44668273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40277301
PAW double counting = 19003.31552220 -18858.86790894
entropy T*S EENTRO = 0.05047166
eigenvalues EBANDS = -2132.15192641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24479423 eV
energy without entropy = -383.29526589 energy(sigma->0) = -383.26161811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5637401E-03 (-0.2560171E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1427231 magnetization
Broyden mixing:
rms(total) = 0.58585E-03 rms(broyden)= 0.58511E-03
rms(prec ) = 0.71857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
8.0800 4.7700 2.5779 2.5779 1.5726 1.5726 1.0830 1.0830 1.1025 1.1025
1.0457 0.9442 0.9442 0.8170 0.7795 0.7795 0.5806 0.5806 0.3060 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.53209700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40288009
PAW double counting = 19003.37545047 -18858.92813489
entropy T*S EENTRO = 0.05041557
eigenvalues EBANDS = -2132.06682920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24535797 eV
energy without entropy = -383.29577354 energy(sigma->0) = -383.26216316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3505857E-03 (-0.9921861E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1427099 magnetization
Broyden mixing:
rms(total) = 0.49780E-03 rms(broyden)= 0.49490E-03
rms(prec ) = 0.57673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
8.1833 5.0039 2.5822 2.5822 1.7198 1.7198 1.1684 1.1684 1.1870 1.1870
0.9810 0.9810 1.0005 0.7855 0.7855 0.8266 0.8266 0.5806 0.5806 0.3060
0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.55751835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40257591
PAW double counting = 19002.77028534 -18858.32298190
entropy T*S EENTRO = 0.05037768
eigenvalues EBANDS = -2132.04140421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24570855 eV
energy without entropy = -383.29608623 energy(sigma->0) = -383.26250111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1809433E-03 (-0.5706603E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1427161 magnetization
Broyden mixing:
rms(total) = 0.23425E-03 rms(broyden)= 0.23404E-03
rms(prec ) = 0.29505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
8.4424 5.4472 2.9909 2.6184 1.9989 1.7281 1.1409 1.1409 1.2857 1.2857
1.0168 1.0168 0.9325 0.9325 0.8855 0.8855 0.7731 0.7731 0.5806 0.5806
0.3060 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.58491411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40274858
PAW double counting = 19002.54766946 -18858.10039055
entropy T*S EENTRO = 0.05039148
eigenvalues EBANDS = -2132.01435134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24588950 eV
energy without entropy = -383.29628098 energy(sigma->0) = -383.26268666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1442401E-03 (-0.4567057E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1427205 magnetization
Broyden mixing:
rms(total) = 0.19328E-03 rms(broyden)= 0.19304E-03
rms(prec ) = 0.22312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
8.5532 5.6715 3.2147 2.5114 1.9731 1.9731 1.1646 1.1646 1.2711 1.2711
1.1643 1.1643 0.9708 0.9708 0.5806 0.5806 0.7802 0.7802 0.9596 0.8475
0.8475 0.3060 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.60663566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40277563
PAW double counting = 19002.26955094 -18857.82223217
entropy T*S EENTRO = 0.05038658
eigenvalues EBANDS = -2131.99283604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24603374 eV
energy without entropy = -383.29642032 energy(sigma->0) = -383.26282927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5209778E-04 (-0.2054913E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1427246 magnetization
Broyden mixing:
rms(total) = 0.13078E-03 rms(broyden)= 0.13063E-03
rms(prec ) = 0.15638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7539
8.6790 6.0541 3.7813 2.5893 2.3942 1.8268 1.8268 1.1742 1.1742 1.1962
1.1962 1.0944 0.9885 0.9885 0.9469 0.9469 0.7753 0.7753 0.5806 0.5806
0.9151 0.8424 0.3060 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.61903612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40286666
PAW double counting = 19002.42652979 -18857.97918149
entropy T*S EENTRO = 0.05038206
eigenvalues EBANDS = -2131.98060372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24608584 eV
energy without entropy = -383.29646789 energy(sigma->0) = -383.26287986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4567952E-04 (-0.2251076E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1427243 magnetization
Broyden mixing:
rms(total) = 0.18075E-03 rms(broyden)= 0.18060E-03
rms(prec ) = 0.20293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7640
8.7439 6.3430 3.9527 2.5374 2.5374 1.8868 1.8868 1.1864 1.1864 1.2936
1.2936 0.3060 0.5806 0.5806 0.4615 0.7779 0.7779 0.9504 0.9504 1.1285
1.0407 1.0407 0.8943 0.8943 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.62803488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40290874
PAW double counting = 19002.55382280 -18858.10649017
entropy T*S EENTRO = 0.05037660
eigenvalues EBANDS = -2131.97167158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24613152 eV
energy without entropy = -383.29650811 energy(sigma->0) = -383.26292371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9664676E-05 (-0.7153119E-07)
number of electron 184.0000108 magnetization
augmentation part 6.1427243 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14589.21125139
-Hartree energ DENC = -20947.62982129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40291556
PAW double counting = 19002.55297062 -18858.10566629
entropy T*S EENTRO = 0.05038558
eigenvalues EBANDS = -2131.96988235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24614118 eV
energy without entropy = -383.29652676 energy(sigma->0) = -383.26293637
--------------------------------------------------------------------------------------------------------
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 -57.5015 2 -57.3681 3 -57.9223 4 -57.6829 5 -57.4840
6 -58.0505 7 -92.9844 8 -93.4517 9 -93.0205 10 -92.7564
11 -92.7829 12 -93.1162 13 -93.6197 14 -93.1009 15 -92.9013
16 -92.8152 17 -79.3230 18 -79.6903 19 -80.3667 20 -80.1734
21 -79.6716 22 -79.7483 23 -80.4849 24 -80.2912 25 -71.9882
26 -72.2550 27 -72.1384 28 -71.9449 29 -72.1888 30 -72.3993
31 -41.6574 32 -41.5481 33 -43.3648 34 -41.1579 35 -41.1161
36 -41.2269 37 -41.7426 38 -41.7770 39 -41.6990 40 -44.7354
41 -44.6541 42 -39.7256 43 -39.7926 44 -39.7962 45 -39.6850
46 -39.7224 47 -39.7918 48 -42.8718 49 -42.9445 50 -42.7748
51 -42.9868 52 -41.8213 53 -41.7247 54 -43.7995 55 -41.3816
56 -41.3514 57 -41.2973 58 -41.8066 59 -41.8337 60 -41.7731
61 -44.8073 62 -44.6631 63 -39.9805 64 -39.7812 65 -39.9105
66 -40.0451 67 -39.6447 68 -39.9120 69 -43.0947 70 -43.0271
71 -42.9646 72 -43.0816
E-fermi : -5.2150 XC(G=0): -1.0305 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0386 2.00000
2 -24.9458 2.00000
3 -24.4960 2.00000
4 -24.3956 2.00000
5 -24.2653 2.00000
6 -24.0481 2.00000
7 -23.6809 2.00000
8 -23.5074 2.00000
9 -20.6156 2.00000
10 -20.5313 2.00000
11 -20.3905 2.00000
12 -20.3304 2.00000
13 -19.5360 2.00000
14 -19.5055 2.00000
15 -17.3122 2.00000
16 -17.1918 2.00000
17 -16.8325 2.00000
18 -16.6546 2.00000
19 -16.3863 2.00000
20 -16.2233 2.00000
21 -13.6974 2.00000
22 -13.5484 2.00000
23 -13.3723 2.00000
24 -13.1941 2.00000
25 -12.8285 2.00000
26 -12.7833 2.00000
27 -12.5574 2.00000
28 -12.4397 2.00000
29 -12.3602 2.00000
30 -12.0810 2.00000
31 -11.8114 2.00000
32 -11.5806 2.00000
33 -11.4883 2.00000
34 -11.4127 2.00000
35 -11.2784 2.00000
36 -11.2263 2.00000
37 -10.5426 2.00000
38 -10.5187 2.00000
39 -10.2887 2.00000
40 -10.1464 2.00000
41 -10.0250 2.00000
42 -9.8858 2.00000
43 -9.8397 2.00000
44 -9.7447 2.00000
45 -9.6792 2.00000
46 -9.6235 2.00000
47 -9.5177 2.00000
48 -9.4994 2.00000
49 -9.3906 2.00000
50 -9.3683 2.00000
51 -9.2631 2.00000
52 -9.1684 2.00000
53 -9.0800 2.00000
54 -9.0472 2.00000
55 -9.0289 2.00000
56 -8.8979 2.00000
57 -8.7955 2.00000
58 -8.6862 2.00000
59 -8.6134 2.00000
60 -8.6028 2.00000
61 -8.5301 2.00000
62 -8.4239 2.00000
63 -8.2180 2.00000
64 -8.1929 2.00000
65 -8.1194 2.00000
66 -8.0280 2.00000
67 -7.8897 2.00000
68 -7.8759 2.00000
69 -7.8535 2.00000
70 -7.7351 2.00000
71 -7.5689 2.00000
72 -7.5368 2.00000
73 -7.4743 2.00000
74 -7.3182 2.00000
75 -7.2589 2.00000
76 -7.1751 2.00000
77 -7.1396 2.00000
78 -6.9717 2.00000
79 -6.9273 2.00000
80 -6.8358 2.00000
81 -6.8115 2.00000
82 -6.6888 2.00000
83 -6.6458 2.00000
84 -6.5157 2.00000
85 -6.1174 2.00000
86 -6.0213 2.00000
87 -5.8840 2.00002
88 -5.8213 2.00016
89 -5.4642 2.07078
90 -5.4087 2.04313
91 -5.3759 1.98238
92 -5.3505 1.90353
93 -0.8419 -0.00000
94 -0.7247 -0.00000
95 -0.3981 -0.00000
96 -0.3328 -0.00000
97 -0.2118 -0.00000
98 -0.1247 -0.00000
99 -0.0417 -0.00000
100 0.0003 -0.00000
101 0.1611 0.00000
102 0.2297 0.00000
103 0.2472 0.00000
104 0.3306 0.00000
105 0.3827 0.00000
106 0.3927 0.00000
107 0.5126 0.00000
108 0.5250 0.00000
109 0.5468 0.00000
110 0.6073 0.00000
111 0.6109 0.00000
112 0.6706 0.00000
113 0.6856 0.00000
114 0.7072 0.00000
115 0.7547 0.00000
116 0.7865 0.00000
117 0.7942 0.00000
118 0.8271 0.00000
119 0.8449 0.00000
120 0.8733 0.00000
121 0.8982 0.00000
122 0.9159 0.00000
123 0.9531 0.00000
124 1.0370 0.00000
125 1.0668 0.00000
126 1.0759 0.00000
127 1.0991 0.00000
128 1.1140 0.00000
129 1.1509 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.991 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.312 0.002 -0.003 8.437 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.432 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.425
-0.004 -0.006 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.014 -0.003 8.432 -0.001 0.005 -18.635 0.003
0.003 0.005 0.005 -0.001 8.425 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.286 -3.093 0.099 0.200 -0.039 0.015 0.031 -0.006
-3.093 1.340 -0.075 -0.159 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.591 -0.001 -0.006 0.137 -0.003 0.006
0.200 -0.159 -0.001 1.590 0.004 -0.003 0.132 -0.001
-0.039 0.036 -0.006 0.004 1.609 0.006 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.001 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 4848.84663 4171.00055 5569.35142 630.24939 -480.47024 1268.37399
Hartree 6835.24861 6291.72438 7820.66559 550.91176 -409.95091 1240.06498
E(xc) -723.96857 -724.34737 -724.24267 0.15054 -0.24788 -0.19112
Local -13670.95817-12452.42853-15361.91325 -1177.92163 870.96785 -2513.95188
n-local -65.80956 -61.76180 -63.12671 -0.34881 -0.34906 -1.44851
augment 10.83820 10.20385 9.91121 -0.30052 1.44293 0.02060
Kinetic 2745.11220 2742.65358 2725.90072 -1.23277 17.54743 8.22040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9279097 -10.1926028 -10.6909479 1.5079546 -1.0598832 1.0884461
in kB -1.4113241 -1.8144841 -1.9031994 0.2684456 -0.1886801 0.1937649
external PRESSURE = -1.7096692 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.319E+02 -.105E+03 -.994E+02 0.305E+02 0.102E+03 -.111E+01 0.136E+01 0.335E+01 -.640E-04 -.352E-04 0.134E-03
0.593E+02 0.184E+03 0.260E+02 -.590E+02 -.181E+03 -.256E+02 -.309E+00 -.309E+01 -.322E+00 -.703E-05 -.119E-03 0.218E-04
0.155E+03 0.113E+03 0.258E+02 -.153E+03 -.110E+03 -.256E+02 -.176E+01 -.254E+01 -.211E+00 -.583E-04 0.765E-05 0.114E-04
-.146E+03 -.283E+02 -.967E+02 0.144E+03 0.284E+02 0.940E+02 0.206E+01 0.185E+00 0.277E+01 0.294E-04 -.239E-04 0.147E-04
0.740E+02 -.625E+02 -.113E+03 -.711E+02 0.629E+02 0.112E+03 -.321E+01 -.396E-01 0.679E+00 0.731E-04 0.166E-04 0.157E-03
0.531E+02 -.149E+03 -.618E+02 -.509E+02 0.147E+03 0.605E+02 -.216E+01 0.173E+01 0.128E+01 0.470E-05 -.329E-04 0.140E-03
0.867E+02 0.559E+02 0.103E+01 -.889E+02 -.575E+02 -.224E+01 0.183E+01 0.152E+01 0.979E+00 0.477E-04 -.789E-04 0.238E-03
0.118E+03 0.229E+02 -.186E+02 -.118E+03 -.258E+02 0.205E+02 -.453E-01 0.296E+01 -.196E+01 -.105E-03 0.322E-04 0.576E-04
-.156E+02 -.161E+03 0.202E+02 0.172E+02 0.163E+03 -.221E+02 -.180E+01 -.220E+01 0.202E+01 -.353E-03 0.327E-04 0.120E-03
-.579E+02 0.104E+03 0.781E+02 0.596E+02 -.104E+03 -.778E+02 -.196E+01 -.860E-01 -.543E+00 0.695E-04 -.430E-03 -.607E-04
0.165E+02 0.163E+03 -.820E+02 -.167E+02 -.166E+03 0.830E+02 0.133E+00 0.214E+01 -.708E+00 -.203E-03 -.917E-04 0.371E-03
-.560E+02 -.502E+02 -.479E+02 0.537E+02 0.532E+02 0.494E+02 0.237E+01 -.334E+01 -.110E+01 0.767E-04 -.439E-05 0.430E-04
-.414E+02 -.897E+02 -.545E+02 0.400E+02 0.893E+02 0.570E+02 0.149E+01 0.450E+00 -.250E+01 0.141E-03 -.702E-05 -.321E-04
-.206E+03 0.105E+03 0.535E+02 0.208E+03 -.107E+03 -.549E+02 -.218E+01 0.215E+01 0.169E+01 0.167E-03 -.218E-03 -.439E-04
0.498E+02 0.980E+02 0.868E+02 -.517E+02 -.986E+02 -.887E+02 0.210E+01 0.607E+00 0.262E+01 0.166E-03 -.266E-03 -.848E-04
0.720E+02 0.114E+03 -.100E+03 -.733E+02 -.115E+03 0.102E+03 0.134E+01 0.558E+00 -.193E+01 0.163E-03 -.709E-04 0.149E-03
-.797E+02 -.550E+02 0.267E+03 0.115E+03 0.496E+02 -.278E+03 -.352E+02 0.543E+01 0.112E+02 -.924E-04 -.901E-04 -.969E-04
0.827E+02 -.630E+02 -.111E+03 -.895E+02 0.613E+02 0.129E+03 0.702E+01 0.188E+01 -.183E+02 -.171E-04 -.963E-04 0.283E-03
0.663E+02 -.115E+03 0.242E+03 -.321E+02 0.107E+03 -.241E+03 -.342E+02 0.826E+01 -.158E+01 -.316E-04 -.128E-03 -.105E-03
0.236E+03 -.227E+03 -.552E+02 -.220E+03 0.261E+03 0.475E+02 -.159E+02 -.336E+02 0.767E+01 -.858E-05 -.367E-04 0.179E-03
-.288E+01 0.115E+02 0.281E+03 -.190E+02 -.383E+02 -.296E+03 0.218E+02 0.266E+02 0.144E+02 0.270E-03 -.239E-04 -.194E-03
-.222E+03 0.494E+02 -.725E+02 0.228E+03 -.479E+02 0.863E+02 -.587E+01 -.144E+01 -.139E+02 0.132E-03 -.248E-03 -.465E-04
-.830E+02 -.115E+03 0.253E+03 0.721E+02 0.818E+02 -.258E+03 0.109E+02 0.328E+02 0.498E+01 0.114E-03 -.180E-03 -.206E-03
-.307E+03 -.180E+03 -.204E+02 0.333E+03 0.169E+03 -.419E+01 -.262E+02 0.120E+02 0.248E+02 0.311E-04 -.207E-03 -.409E-04
-.356E+01 0.605E+02 -.157E+02 0.322E+01 -.619E+02 0.166E+02 0.455E+00 0.151E+01 -.109E+01 -.263E-03 -.205E-03 0.334E-03
0.957E+02 0.420E+02 -.205E+03 -.945E+02 -.576E+02 0.208E+03 -.138E+01 0.156E+02 -.341E+01 -.629E-04 -.597E-04 0.131E-03
-.337E+01 -.136E+03 0.995E+02 -.128E+02 0.139E+03 -.113E+03 0.167E+02 -.260E+01 0.132E+02 0.429E-03 -.158E-03 0.271E-03
-.412E+02 0.128E+03 0.377E+01 0.399E+02 -.129E+03 -.377E+01 0.110E+01 0.355E+00 -.291E+00 0.109E-03 -.206E-03 0.854E-05
-.710E+02 0.809E+02 -.210E+03 0.582E+02 -.862E+02 0.215E+03 0.123E+02 0.484E+01 -.496E+01 0.204E-05 -.997E-04 -.522E-04
-.731E+02 0.183E+03 0.101E+03 0.595E+02 -.184E+03 -.107E+03 0.140E+02 0.997E+00 0.567E+01 -.827E-04 0.648E-04 0.354E-04
0.444E+02 0.274E+02 -.723E+02 -.460E+02 -.301E+02 0.766E+02 0.161E+01 0.267E+01 -.425E+01 -.215E-04 -.876E-05 0.586E-04
0.931E+01 -.743E+02 -.422E+02 -.815E+01 0.791E+02 0.439E+02 -.118E+01 -.484E+01 -.176E+01 -.115E-04 0.690E-05 0.455E-04
0.450E+02 -.498E+02 0.769E+02 -.509E+02 0.534E+02 -.807E+02 0.597E+01 -.367E+01 0.385E+01 -.871E-04 0.373E-04 -.765E-04
0.273E+02 0.636E+02 -.495E+02 -.281E+02 -.659E+02 0.542E+02 0.752E+00 0.233E+01 -.479E+01 0.497E-05 -.278E-04 0.237E-04
-.354E+02 0.605E+02 0.337E+02 0.400E+02 -.625E+02 -.356E+02 -.463E+01 0.191E+01 0.197E+01 0.180E-04 -.454E-04 -.648E-05
0.500E+02 0.582E+02 0.413E+02 -.539E+02 -.599E+02 -.447E+02 0.386E+01 0.167E+01 0.330E+01 0.120E-05 -.324E-04 -.145E-04
0.722E+02 0.140E+02 0.471E+02 -.762E+02 -.134E+02 -.508E+02 0.390E+01 -.599E+00 0.368E+01 0.121E-05 -.396E-06 -.143E-05
0.572E+02 0.403E+02 -.477E+02 -.595E+02 -.420E+02 0.522E+02 0.229E+01 0.174E+01 -.453E+01 -.100E-04 0.898E-05 0.229E-04
0.373E+01 0.681E+02 0.276E+02 -.492E+00 -.721E+02 -.294E+02 -.321E+01 0.400E+01 0.174E+01 -.238E-05 -.209E-05 -.838E-05
0.659E+02 -.602E+02 0.929E+02 -.707E+02 0.643E+02 -.986E+02 0.473E+01 -.402E+01 0.567E+01 -.161E-05 -.167E-04 -.283E-04
0.114E+03 0.207E+01 -.448E+02 -.121E+03 -.413E+01 0.482E+02 0.740E+01 0.203E+01 -.334E+01 0.558E-04 0.103E-04 0.118E-04
-.887E+01 -.351E+02 0.498E+02 0.990E+01 0.361E+02 -.529E+02 -.111E+01 -.903E+00 0.294E+01 -.359E-04 0.685E-05 -.294E-04
0.902E+01 -.627E+02 -.289E+02 -.902E+01 0.651E+02 0.308E+02 0.202E-01 -.240E+01 -.191E+01 -.333E-04 0.362E-05 0.501E-04
-.146E+02 0.360E+02 -.100E+02 0.166E+02 -.381E+02 0.120E+02 -.179E+01 0.187E+01 -.180E+01 0.319E-04 -.829E-04 0.279E-04
-.636E+01 0.281E+02 0.547E+02 0.640E+01 -.291E+02 -.573E+02 -.166E+00 0.104E+01 0.280E+01 0.124E-04 -.744E-04 -.560E-04
0.269E+02 0.604E+02 -.286E+01 -.289E+02 -.626E+02 0.165E+01 0.197E+01 0.209E+01 0.120E+01 0.759E-05 -.746E-05 0.363E-04
-.166E+02 0.431E+02 -.323E+02 0.190E+02 -.445E+02 0.335E+02 -.246E+01 0.141E+01 -.125E+01 -.326E-04 -.860E-05 0.184E-04
0.858E+02 -.192E+02 -.266E+02 -.923E+02 0.214E+02 0.254E+02 0.662E+01 -.224E+01 0.112E+01 0.929E-04 -.356E-04 0.423E-04
-.179E+02 -.442E+02 -.785E+02 0.213E+02 0.485E+02 0.832E+02 -.329E+01 -.431E+01 -.470E+01 -.596E-04 -.643E-04 -.559E-04
-.554E+02 -.301E+02 0.522E+02 0.617E+02 0.316E+02 -.553E+02 -.630E+01 -.126E+01 0.299E+01 0.223E-03 0.368E-04 -.108E-03
0.726E+01 -.642E+02 -.580E+02 -.769E+01 0.682E+02 0.648E+02 0.508E+00 -.370E+01 -.633E+01 0.614E-05 0.109E-03 0.214E-03
-.213E+02 -.113E+02 -.852E+02 0.207E+02 0.114E+02 0.904E+02 0.816E+00 -.839E-01 -.517E+01 -.417E-05 -.150E-05 0.395E-04
-.957E+02 0.140E+02 -.735E+01 0.101E+03 -.156E+02 0.659E+01 -.505E+01 0.152E+01 0.746E+00 0.728E-05 -.140E-04 -.112E-04
-.389E+02 -.595E+02 0.820E+02 0.424E+02 0.664E+02 -.859E+02 -.343E+01 -.657E+01 0.375E+01 0.582E-04 0.441E-04 -.737E-04
0.943E+01 -.115E+02 -.843E+02 -.918E+01 0.112E+02 0.897E+02 -.151E+00 0.248E+00 -.539E+01 0.357E-05 -.127E-07 0.547E-04
0.399E+02 0.310E+02 -.259E+01 -.429E+02 -.356E+02 0.838E+00 0.254E+01 0.446E+01 0.189E+01 0.273E-04 -.191E-04 0.404E-04
0.458E+02 -.604E+02 -.729E+01 -.484E+02 0.643E+02 0.604E+01 0.273E+01 -.421E+01 0.136E+01 0.105E-04 0.108E-04 0.409E-04
0.115E+02 -.818E+02 0.140E+02 -.117E+02 0.867E+02 -.161E+02 0.221E+00 -.490E+01 0.210E+01 -.222E-05 -.403E-04 0.353E-04
0.420E+01 -.361E+02 -.731E+02 -.398E+01 0.366E+02 0.784E+02 -.202E+00 -.600E+00 -.530E+01 -.770E-06 -.929E-05 0.472E-04
0.620E+02 -.150E+02 -.988E-01 -.667E+02 0.127E+02 -.990E+00 0.475E+01 0.228E+01 0.108E+01 0.103E-04 -.124E-05 0.291E-04
-.346E+02 -.873E+02 0.887E+02 0.365E+02 0.935E+02 -.938E+02 -.196E+01 -.616E+01 0.519E+01 0.251E-05 -.708E-04 -.194E-04
-.369E+02 -.877E+02 -.731E+02 0.372E+02 0.932E+02 0.787E+02 -.288E+00 -.566E+01 -.581E+01 -.128E-05 -.108E-03 -.569E-04
-.465E+02 0.150E+02 0.522E+02 0.473E+02 -.152E+02 -.554E+02 -.694E+00 0.152E+00 0.304E+01 0.243E-04 -.330E-04 -.137E-04
-.718E+02 0.266E+02 -.190E+02 0.742E+02 -.276E+02 0.207E+02 -.241E+01 0.830E+00 -.173E+01 -.458E-05 -.374E-04 -.565E-05
0.362E+02 0.447E+02 -.368E+00 -.388E+02 -.460E+02 0.138E+01 0.260E+01 0.135E+01 -.104E+01 0.354E-04 -.227E-04 -.638E-05
0.571E+01 0.107E+01 0.529E+02 -.632E+01 0.991E+00 -.557E+02 0.539E+00 -.188E+01 0.257E+01 0.382E-04 -.425E-04 0.655E-05
0.353E+02 -.183E+01 -.287E+02 -.374E+02 0.361E+01 0.289E+02 0.227E+01 -.194E+01 -.239E+00 0.381E-04 -.298E-04 0.289E-04
0.174E+02 0.580E+02 -.250E+02 -.185E+02 -.610E+02 0.254E+02 0.113E+01 0.290E+01 -.381E+00 0.376E-04 0.118E-04 -.230E-04
-.272E+02 -.584E+02 -.567E+02 0.285E+02 0.662E+02 0.586E+02 -.117E+01 -.721E+01 -.183E+01 -.136E-04 -.993E-04 -.321E-04
-.763E+02 0.586E+02 -.458E+02 0.823E+02 -.630E+02 0.475E+02 -.574E+01 0.432E+01 -.158E+01 -.707E-04 0.478E-04 -.582E-04
-.701E+02 0.120E+02 0.641E+02 0.747E+02 -.106E+02 -.683E+02 -.497E+01 -.146E+01 0.456E+01 -.109E-03 0.167E-05 0.116E-03
-.351E+02 0.839E+02 -.313E+02 0.370E+02 -.892E+02 0.354E+02 -.195E+01 0.545E+01 -.413E+01 -.540E-04 0.160E-03 -.722E-04
-----------------------------------------------------------------------------------------------
0.325E+02 -.527E+02 -.349E+02 0.199E-12 0.270E-12 0.334E-12 -.325E+02 0.527E+02 0.349E+02 0.867E-03 -.340E-02 0.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42233 10.54207 4.85137 0.056352 -0.006430 0.009163
7.97687 7.92782 4.14119 0.042010 0.003348 0.030492
4.07715 9.11160 3.38046 0.019022 0.014468 0.000718
19.53484 12.80622 7.32525 -0.014301 0.197894 0.076385
16.72427 11.62858 7.60489 -0.343535 0.407737 -0.189426
17.89990 15.51840 7.31827 0.007963 0.002574 0.027595
8.03876 9.79431 4.23724 -0.334509 -0.149247 -0.228862
5.02236 10.70475 3.64668 -0.031719 0.094530 -0.046459
10.75627 10.79168 5.37031 -0.236187 -0.145289 0.078210
13.34332 9.45835 5.24306 -0.262041 0.042426 -0.236147
11.19881 8.42895 7.23604 -0.067836 -0.035756 0.281694
18.32858 11.53789 6.69007 0.083044 -0.360206 0.405412
19.35151 14.53115 6.64268 0.031171 0.074651 -0.023237
19.13298 8.44404 6.55566 0.027873 0.067459 0.270951
17.15294 6.42518 5.48156 0.188847 0.017913 0.716131
17.01541 7.32091 8.42465 -0.048175 0.477724 -0.013989
8.41198 10.41181 2.74893 -0.055275 0.089681 -0.044822
9.20242 10.23036 5.30691 0.247518 0.135213 0.208329
5.74410 11.24290 2.23122 0.077927 -0.104890 0.167141
3.95565 11.91426 4.08019 0.103257 -0.004441 -0.073647
18.02623 11.70743 5.08429 -0.116668 -0.220130 -0.243902
18.88891 10.01206 6.98314 0.080905 0.095576 -0.082328
19.19694 14.30184 4.98993 0.053116 -0.009818 -0.017498
20.76289 15.39518 6.85406 -0.029922 0.269694 0.201836
11.76075 9.49315 5.97301 0.110865 0.088490 -0.221899
10.33463 9.19228 8.53015 -0.170478 0.065897 -0.142797
13.74802 11.13685 5.12393 0.510153 -0.314781 -0.293645
17.75766 7.41987 6.82834 -0.190785 -0.248060 -0.292739
18.08098 7.71860 9.71879 -0.457856 -0.531958 -0.289864
18.18518 5.15950 4.92306 0.499114 -0.005904 -0.347721
6.07858 9.97668 5.73307 -0.020550 -0.017983 0.035771
6.66849 11.55786 5.20906 -0.019892 0.004403 -0.010731
7.66353 10.85903 2.29756 0.064865 -0.066473 0.055016
7.81514 7.46044 5.12448 0.003181 0.017737 -0.006123
8.92656 7.54159 3.73796 -0.022050 0.009635 0.013691
7.17404 7.59654 3.46557 -0.011825 -0.009196 -0.010750
3.28321 9.24429 2.63223 -0.050743 -0.008712 -0.043950
3.60823 8.76844 4.31469 -0.025436 -0.018416 0.035432
4.73676 8.30498 3.02954 0.026079 -0.003392 -0.012284
5.18032 11.69852 1.59136 -0.097936 0.082184 -0.114047
3.10795 11.65050 4.46289 -0.108350 -0.030841 0.044676
11.23972 11.18594 4.03283 -0.083586 0.042401 -0.169570
10.75132 11.95685 6.30755 0.016973 -0.034892 -0.024227
14.18192 8.58306 6.08522 0.256443 -0.222005 0.217681
13.42205 8.93119 3.83083 -0.119508 0.044691 0.207032
10.25522 7.43316 6.66416 -0.056375 -0.073687 -0.008278
12.39515 7.75846 7.82942 -0.034057 0.039230 -0.065288
9.38326 9.52735 8.36137 0.155389 -0.097377 0.006317
10.80395 9.81481 9.18436 0.077784 -0.027472 -0.015564
14.66387 11.31189 4.70538 -0.014202 0.237889 -0.118484
13.69378 11.63261 6.00134 0.077629 0.323741 0.468642
19.35805 12.83245 8.41607 0.165894 0.050834 -0.011390
20.58055 12.49683 7.16196 -0.023210 -0.009023 -0.014159
18.43936 12.48170 4.66650 0.098016 0.293217 -0.109749
16.76874 11.57832 8.70198 0.100069 -0.066734 -0.066518
16.21280 10.73807 7.22280 -0.477326 -0.081218 0.140647
16.14568 12.53096 7.31342 0.085004 -0.308165 0.111438
17.86797 16.53001 6.87818 0.045787 -0.075725 -0.000071
17.95702 15.63777 8.41310 0.019978 -0.021980 -0.032357
16.93283 15.03984 7.09442 0.078566 -0.035166 -0.008042
19.42799 15.03913 4.40197 -0.012578 -0.010254 0.051769
20.76846 16.06898 7.55909 0.016907 -0.174985 -0.219594
19.45628 8.34630 5.11009 0.058889 -0.035852 -0.185963
20.30362 8.02889 7.38180 0.012002 -0.092077 -0.051230
15.90896 5.78543 5.99996 -0.007415 0.043245 -0.034009
16.91829 7.28088 4.30960 -0.067983 0.186346 -0.266529
15.88251 8.30859 8.54071 0.158074 -0.161759 -0.040997
16.50209 5.94018 8.59280 0.000803 -0.158362 0.022444
18.24762 8.67942 9.95337 0.141566 0.533914 0.158701
18.87635 7.13233 9.92543 0.286652 -0.100907 0.104748
18.93636 5.38171 4.25428 -0.376026 -0.092168 0.309938
18.47313 4.38606 5.52342 -0.097346 0.116993 -0.029115
-----------------------------------------------------------------------------------
total drift: -0.002795 -0.013030 -0.000538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2461411803 eV
energy without entropy= -383.2965267641 energy(sigma->0) = -383.26293637
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.672 1.498 0.013 2.183
5 0.673 1.511 0.017 2.200
6 0.671 1.499 0.017 2.187
7 0.668 0.966 0.340 1.973
8 0.673 0.959 0.317 1.949
9 0.680 0.964 0.266 1.910
10 0.683 0.989 0.237 1.910
11 0.679 0.982 0.236 1.897
12 0.669 0.976 0.347 1.992
13 0.672 0.955 0.315 1.942
14 0.674 0.967 0.276 1.917
15 0.680 0.978 0.231 1.888
16 0.679 0.977 0.235 1.890
17 1.243 2.949 0.010 4.203
18 1.237 2.975 0.005 4.217
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.243 2.959 0.011 4.213
22 1.234 2.977 0.004 4.216
23 1.241 2.952 0.010 4.203
24 1.246 2.939 0.010 4.195
25 0.974 2.200 0.006 3.180
26 0.964 2.226 0.014 3.205
27 0.976 2.223 0.016 3.215
28 0.974 2.185 0.006 3.165
29 0.960 2.253 0.014 3.228
30 0.964 2.225 0.014 3.202
31 0.160 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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.154 0.001 0.000 0.155
45 0.150 0.001 0.000 0.150
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.164 0.004 0.000 0.169
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.151 0.006 0.000 0.157
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.160 0.002 0.000 0.162
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 0.153 0.006 0.000 0.159
63 0.153 0.001 0.000 0.154
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.154
67 0.150 0.001 0.000 0.151
68 0.153 0.001 0.000 0.153
69 0.164 0.004 0.000 0.169
70 0.163 0.004 0.000 0.168
71 0.158 0.004 0.000 0.162
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.13 55.80 3.04 91.97
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 706.248
User time (sec): 638.945
System time (sec): 67.304
Elapsed time (sec): 708.696
Maximum memory used (kb): 1304664.
Average memory used (kb): N/A
Minor page faults: 417695
Major page faults: 0
Voluntary context switches: 12157