./iterations/neb0_image09_iter20_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 02:24:03
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 0.224 0.525 0.340- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.639 0.642 0.472- 53 1.09 52 1.10 12 1.84 13 1.85
5 0.546 0.586 0.486- 56 1.07 57 1.09 55 1.09 12 1.89
6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.456 0.473 0.370- 45 1.52 44 1.52 27 1.70 25 1.76
11 0.383 0.420 0.500- 46 1.48 47 1.49 26 1.72 25 1.74
12 0.601 0.579 0.426- 22 1.65 21 1.65 4 1.84 5 1.89
13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.63 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.77
17 0.290 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 7 1.65 9 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.586 0.318- 54 0.97 12 1.65
22 0.617 0.501 0.448- 14 1.63 12 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.67
24 0.682 0.769 0.443- 62 0.97 13 1.66
25 0.402 0.473 0.417- 11 1.74 9 1.75 10 1.76
26 0.354 0.458 0.585- 49 1.01 48 1.01 11 1.72
27 0.469 0.555 0.364- 50 1.02 51 1.02 10 1.70
28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.77
29 0.593 0.387 0.632- 70 1.01 69 1.01 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.11
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.285- 9 1.48
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.423 0.426- 10 1.52
45 0.460 0.452 0.274- 10 1.52
46 0.352 0.371 0.459- 11 1.48
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.574- 26 1.01
49 0.371 0.489 0.629- 26 1.01
50 0.499 0.566 0.333- 27 1.02
51 0.471 0.577 0.425- 27 1.02
52 0.632 0.642 0.545- 4 1.10
53 0.672 0.623 0.460- 4 1.09
54 0.606 0.627 0.293- 21 0.97
55 0.544 0.576 0.558- 5 1.09
56 0.533 0.541 0.455- 5 1.07
57 0.528 0.631 0.466- 5 1.09
58 0.586 0.828 0.443- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.49
64 0.666 0.404 0.476- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.01
70 0.619 0.358 0.646- 29 1.01
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 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)
0.223956810 0.525252040 0.340360900
0.275948520 0.395092220 0.291606180
0.145729930 0.454009440 0.241646230
0.638888400 0.642161850 0.472324480
0.545830670 0.585832620 0.486091390
0.586333990 0.777533180 0.472090100
0.277930900 0.488351160 0.298680770
0.177306490 0.533705000 0.259428720
0.369080670 0.537965110 0.374146690
0.456048640 0.472603070 0.370336550
0.383231310 0.419546340 0.500095130
0.600974280 0.578512860 0.426287560
0.634090760 0.727712820 0.427019660
0.627179140 0.423680710 0.420700030
0.562213570 0.322718270 0.350375010
0.557284790 0.368386960 0.545868320
0.290444040 0.521236900 0.200690310
0.317570900 0.508750070 0.369637190
0.201776140 0.559779750 0.165194880
0.141890700 0.594783300 0.286407710
0.593594050 0.585642530 0.317530970
0.617061340 0.501276450 0.448250400
0.629666470 0.716317580 0.316846050
0.681553580 0.768939210 0.442943270
0.402258330 0.473463010 0.416926430
0.354479670 0.458342510 0.584855870
0.469210420 0.554968400 0.363613470
0.581704500 0.371895720 0.438817530
0.592655220 0.387297890 0.632168750
0.597180180 0.259920720 0.312913500
0.212363570 0.496637090 0.398853660
0.231829070 0.576092800 0.364549680
0.264969470 0.541461330 0.170009480
0.270782170 0.372064500 0.357419180
0.307657480 0.376012020 0.264849510
0.249170280 0.377996720 0.246909270
0.119206630 0.460227820 0.191596470
0.130198260 0.436304610 0.303852010
0.168127590 0.414193840 0.218059840
0.183245280 0.582704640 0.121927080
0.113531080 0.582415550 0.312502390
0.385382910 0.557243310 0.284554940
0.368323600 0.596182820 0.435743250
0.482220370 0.422876000 0.426003300
0.460254550 0.451694640 0.273604900
0.352141020 0.370859150 0.459123740
0.423225660 0.386069630 0.538246150
0.322944070 0.474561840 0.573566260
0.370566220 0.488540230 0.628596210
0.498582540 0.565733640 0.333170480
0.471008790 0.576725040 0.425241490
0.632181810 0.641855050 0.544531860
0.672306820 0.622727860 0.460023590
0.606149150 0.626701100 0.293364110
0.543549630 0.575738730 0.557594430
0.533127850 0.541487010 0.454779530
0.528009010 0.630664180 0.465827650
0.585568390 0.828019270 0.442694390
0.588339950 0.783201240 0.545038330
0.554209360 0.753579770 0.456963620
0.637550540 0.753756410 0.278968470
0.681826860 0.803782330 0.487719320
0.638569950 0.419079900 0.323964140
0.666290130 0.403798340 0.475605550
0.520453580 0.290675930 0.383221150
0.554003080 0.365537900 0.271060680
0.520222400 0.418036800 0.553205440
0.539814670 0.299099980 0.557125250
0.598796310 0.435766840 0.647343270
0.619373680 0.358329660 0.645689930
0.621821660 0.271093760 0.268657270
0.606708010 0.222095990 0.354196780
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)
0.22395681 0.52525204 0.34036090
0.27594852 0.39509222 0.29160618
0.14572993 0.45400944 0.24164623
0.63888840 0.64216185 0.47232448
0.54583067 0.58583262 0.48609139
0.58633399 0.77753318 0.47209010
0.27793090 0.48835116 0.29868077
0.17730649 0.53370500 0.25942872
0.36908067 0.53796511 0.37414669
0.45604864 0.47260307 0.37033655
0.38323131 0.41954634 0.50009513
0.60097428 0.57851286 0.42628756
0.63409076 0.72771282 0.42701966
0.62717914 0.42368071 0.42070003
0.56221357 0.32271827 0.35037501
0.55728479 0.36838696 0.54586832
0.29044404 0.52123690 0.20069031
0.31757090 0.50875007 0.36963719
0.20177614 0.55977975 0.16519488
0.14189070 0.59478330 0.28640771
0.59359405 0.58564253 0.31753097
0.61706134 0.50127645 0.44825040
0.62966647 0.71631758 0.31684605
0.68155358 0.76893921 0.44294327
0.40225833 0.47346301 0.41692643
0.35447967 0.45834251 0.58485587
0.46921042 0.55496840 0.36361347
0.58170450 0.37189572 0.43881753
0.59265522 0.38729789 0.63216875
0.59718018 0.25992072 0.31291350
0.21236357 0.49663709 0.39885366
0.23182907 0.57609280 0.36454968
0.26496947 0.54146133 0.17000948
0.27078217 0.37206450 0.35741918
0.30765748 0.37601202 0.26484951
0.24917028 0.37799672 0.24690927
0.11920663 0.46022782 0.19159647
0.13019826 0.43630461 0.30385201
0.16812759 0.41419384 0.21805984
0.18324528 0.58270464 0.12192708
0.11353108 0.58241555 0.31250239
0.38538291 0.55724331 0.28455494
0.36832360 0.59618282 0.43574325
0.48222037 0.42287600 0.42600330
0.46025455 0.45169464 0.27360490
0.35214102 0.37085915 0.45912374
0.42322566 0.38606963 0.53824615
0.32294407 0.47456184 0.57356626
0.37056622 0.48854023 0.62859621
0.49858254 0.56573364 0.33317048
0.47100879 0.57672504 0.42524149
0.63218181 0.64185505 0.54453186
0.67230682 0.62272786 0.46002359
0.60614915 0.62670110 0.29336411
0.54354963 0.57573873 0.55759443
0.53312785 0.54148701 0.45477953
0.52800901 0.63066418 0.46582765
0.58556839 0.82801927 0.44269439
0.58833995 0.78320124 0.54503833
0.55420936 0.75357977 0.45696362
0.63755054 0.75375641 0.27896847
0.68182686 0.80378233 0.48771932
0.63856995 0.41907990 0.32396414
0.66629013 0.40379834 0.47560555
0.52045358 0.29067593 0.38322115
0.55400308 0.36553790 0.27106068
0.52022240 0.41803680 0.55320544
0.53981467 0.29909998 0.55712525
0.59879631 0.43576684 0.64734327
0.61937368 0.35832966 0.64568993
0.62182166 0.27109376 0.26865727
0.60670801 0.22209599 0.35419678
position of ions in cartesian coordinates (Angst):
6.71870430 10.50504080 5.10541350
8.27845560 7.90184440 4.37409270
4.37189790 9.08018880 3.62469345
19.16665200 12.84323700 7.08486720
16.37492010 11.71665240 7.29137085
17.59001970 15.55066360 7.08135150
8.33792700 9.76702320 4.48021155
5.31919470 10.67410000 3.89143080
11.07242010 10.75930220 5.61220035
13.68145920 9.45206140 5.55504825
11.49693930 8.39092680 7.50142695
18.02922840 11.57025720 6.39431340
19.02272280 14.55425640 6.40529490
18.81537420 8.47361420 6.31050045
16.86640710 6.45436540 5.25562515
16.71854370 7.36773920 8.18802480
8.71332120 10.42473800 3.01035465
9.52712700 10.17500140 5.54455785
6.05328420 11.19559500 2.47792320
4.25672100 11.89566600 4.29611565
17.80782150 11.71285060 4.76296455
18.51184020 10.02552900 6.72375600
18.88999410 14.32635160 4.75269075
20.44660740 15.37878420 6.64414905
12.06774990 9.46926020 6.25389645
10.63439010 9.16685020 8.77283805
14.07631260 11.09936800 5.45420205
17.45113500 7.43791440 6.58226295
17.77965660 7.74595780 9.48253125
17.91540540 5.19841440 4.69370250
6.37090710 9.93274180 5.98280490
6.95487210 11.52185600 5.46824520
7.94908410 10.82922660 2.55014220
8.12346510 7.44129000 5.36128770
9.22972440 7.52024040 3.97274265
7.47510840 7.55993440 3.70363905
3.57619890 9.20455640 2.87394705
3.90594780 8.72609220 4.55778015
5.04382770 8.28387680 3.27089760
5.49735840 11.65409280 1.82890620
3.40593240 11.64831100 4.68753585
11.56148730 11.14486620 4.26832410
11.04970800 11.92365640 6.53614875
14.46661110 8.45752000 6.39004950
13.80763650 9.03389280 4.10407350
10.56423060 7.41718300 6.88685610
12.69676980 7.72139260 8.07369225
9.68832210 9.49123680 8.60349390
11.11698660 9.77080460 9.42894315
14.95747620 11.31467280 4.99755720
14.13026370 11.53450080 6.37862235
18.96545430 12.83710100 8.16797790
20.16920460 12.45455720 6.90035385
18.18447450 12.53402200 4.40046165
16.30648890 11.51477460 8.36391645
15.99383550 10.82974020 6.82169295
15.84027030 12.61328360 6.98741475
17.56705170 16.56038540 6.64041585
17.65019850 15.66402480 8.17557495
16.62628080 15.07159540 6.85445430
19.12651620 15.07512820 4.18452705
20.45480580 16.07564660 7.31578980
19.15709850 8.38159800 4.85946210
19.98870390 8.07596680 7.13408325
15.61360740 5.81351860 5.74831725
16.62009240 7.31075800 4.06591020
15.60667200 8.36073600 8.29808160
16.19444010 5.98199960 8.35687875
17.96388930 8.71533680 9.71014905
18.58121040 7.16659320 9.68534895
18.65464980 5.42187520 4.02985905
18.20124030 4.44191980 5.31295170
--------------------------------------------------------------------------------------------------------
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 563053. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. 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 2417
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) : 0.1454678E+04 (-0.4427651E+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 = 15577.25040398
-Hartree energ DENC = -21087.04419282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84253549
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00473977
eigenvalues EBANDS = -1106.22577749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.67766112 eV
energy without entropy = 1454.67292135 energy(sigma->0) = 1454.67608120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223171E+04 (-0.1148696E+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 = 15577.25040398
-Hartree energ DENC = -21087.04419282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84253549
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02334951
eigenvalues EBANDS = -2329.41559078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.50645757 eV
energy without entropy = 231.48310806 energy(sigma->0) = 231.49867440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5936813E+03 (-0.5894257E+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 = 15577.25040398
-Hartree energ DENC = -21087.04419282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84253549
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02713678
eigenvalues EBANDS = -2923.10071098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.17487536 eV
energy without entropy = -362.20201214 energy(sigma->0) = -362.18392095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7058699E+02 (-0.7030567E+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 = 15577.25040398
-Hartree energ DENC = -21087.04419282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84253549
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02283028
eigenvalues EBANDS = -2993.68339441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.76186530 eV
energy without entropy = -432.78469558 energy(sigma->0) = -432.76947539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1581568E+01 (-0.1578646E+01)
number of electron 183.9999928 magnetization
augmentation part 8.2934957 magnetization
Broyden mixing:
rms(total) = 0.42808E+01 rms(broyden)= 0.42784E+01
rms(prec ) = 0.44405E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21087.04419282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84253549
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02287150
eigenvalues EBANDS = -2995.26500403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.34343369 eV
energy without entropy = -434.36630519 energy(sigma->0) = -434.35105752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4601186E+02 (-0.1489605E+02)
number of electron 183.9999945 magnetization
augmentation part 6.3926489 magnetization
Broyden mixing:
rms(total) = 0.20917E+01 rms(broyden)= 0.20909E+01
rms(prec ) = 0.21297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21515.68318969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.08553254
PAW double counting = 10164.50696637 -10019.03745049
entropy T*S EENTRO = 0.03068159
eigenvalues EBANDS = -2540.72622651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.33157661 eV
energy without entropy = -388.36225820 energy(sigma->0) = -388.34180381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463968E+01 (-0.1286843E+01)
number of electron 183.9999948 magnetization
augmentation part 6.1033284 magnetization
Broyden mixing:
rms(total) = 0.10431E+01 rms(broyden)= 0.10429E+01
rms(prec ) = 0.10680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21658.86357178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.24018693
PAW double counting = 15132.92098934 -14988.18253089
entropy T*S EENTRO = 0.01781387
eigenvalues EBANDS = -2401.49260576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86760871 eV
energy without entropy = -384.88542258 energy(sigma->0) = -384.87354666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1459530E+01 (-0.1861072E+00)
number of electron 183.9999947 magnetization
augmentation part 6.1975235 magnetization
Broyden mixing:
rms(total) = 0.42565E+00 rms(broyden)= 0.42561E+00
rms(prec ) = 0.44483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.2916 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21733.48999847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.20942627
PAW double counting = 17391.97394602 -17247.45418622
entropy T*S EENTRO = 0.03342755
eigenvalues EBANDS = -2329.17280317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40807844 eV
energy without entropy = -383.44150599 energy(sigma->0) = -383.41922095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5510858E+00 (-0.9675970E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1702839 magnetization
Broyden mixing:
rms(total) = 0.94366E-01 rms(broyden)= 0.94274E-01
rms(prec ) = 0.11515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
2.3172 1.0931 1.0013 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21819.48372665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39943795
PAW double counting = 19094.61497104 -18950.40879331
entropy T*S EENTRO = 0.01652118
eigenvalues EBANDS = -2246.48751245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85699266 eV
energy without entropy = -382.87351383 energy(sigma->0) = -382.86249972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5675796E-01 (-0.1101249E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1587305 magnetization
Broyden mixing:
rms(total) = 0.77269E-01 rms(broyden)= 0.77238E-01
rms(prec ) = 0.94404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
2.2687 1.3087 0.9149 1.0652 1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21839.63792430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91225077
PAW double counting = 19161.26290085 -19017.02489891
entropy T*S EENTRO = 0.02639867
eigenvalues EBANDS = -2226.83107136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80023470 eV
energy without entropy = -382.82663337 energy(sigma->0) = -382.80903425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3829585E-01 (-0.6601570E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1594342 magnetization
Broyden mixing:
rms(total) = 0.58395E-01 rms(broyden)= 0.58333E-01
rms(prec ) = 0.73820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.0658 2.0658 1.0755 1.0755 0.8100 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21855.65081762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14169244
PAW double counting = 19152.24509886 -19007.93999151
entropy T*S EENTRO = 0.03525359
eigenvalues EBANDS = -2211.08528418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76193885 eV
energy without entropy = -382.79719244 energy(sigma->0) = -382.77369004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2035793E-01 (-0.3861583E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1582965 magnetization
Broyden mixing:
rms(total) = 0.39779E-01 rms(broyden)= 0.39646E-01
rms(prec ) = 0.54173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
2.4642 2.4642 1.1099 1.1099 0.9718 0.6844 0.6844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21872.38874351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42181227
PAW double counting = 19141.33944401 -18996.99330236
entropy T*S EENTRO = 0.04051962
eigenvalues EBANDS = -2194.65342054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74158092 eV
energy without entropy = -382.78210054 energy(sigma->0) = -382.75508746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1024196E-01 (-0.1036691E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1536706 magnetization
Broyden mixing:
rms(total) = 0.60420E-01 rms(broyden)= 0.60249E-01
rms(prec ) = 0.70061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
2.8228 2.5519 1.1343 1.1343 0.9560 0.9138 0.9138 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21891.29863712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73296166
PAW double counting = 19141.99568734 -18997.61572660
entropy T*S EENTRO = 0.03859686
eigenvalues EBANDS = -2176.07633068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73133897 eV
energy without entropy = -382.76993582 energy(sigma->0) = -382.74420458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5140119E-02 (-0.4533643E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1540912 magnetization
Broyden mixing:
rms(total) = 0.20421E-01 rms(broyden)= 0.20299E-01
rms(prec ) = 0.27417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
2.9173 2.5557 1.1329 1.1329 0.9491 0.9328 0.9328 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21902.66142142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87654264
PAW double counting = 19133.12544139 -18988.72920179
entropy T*S EENTRO = 0.03999039
eigenvalues EBANDS = -2164.86965963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72619885 eV
energy without entropy = -382.76618924 energy(sigma->0) = -382.73952898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5391619E-02 (-0.4166280E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1528464 magnetization
Broyden mixing:
rms(total) = 0.13143E-01 rms(broyden)= 0.13126E-01
rms(prec ) = 0.20139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
3.4922 2.4932 1.5537 0.9332 0.9332 1.1495 1.1495 0.9348 0.6268 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21907.71842150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91437098
PAW double counting = 19120.72520699 -18976.32497306
entropy T*S EENTRO = 0.03910641
eigenvalues EBANDS = -2159.85898986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73159046 eV
energy without entropy = -382.77069687 energy(sigma->0) = -382.74462593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1237859E-01 (-0.6080606E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1515992 magnetization
Broyden mixing:
rms(total) = 0.13530E-01 rms(broyden)= 0.13511E-01
rms(prec ) = 0.16504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
3.9114 2.5477 1.8490 0.9024 0.9024 1.1406 1.1406 0.9826 0.7038 0.7038
0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21920.70635975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.01969889
PAW double counting = 19103.08315820 -18958.67490519
entropy T*S EENTRO = 0.03920307
eigenvalues EBANDS = -2146.99687385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74396906 eV
energy without entropy = -382.78317213 energy(sigma->0) = -382.75703675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5970909E-02 (-0.1972201E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1518293 magnetization
Broyden mixing:
rms(total) = 0.94541E-02 rms(broyden)= 0.94447E-02
rms(prec ) = 0.11767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
4.6830 2.5218 2.2566 0.8822 0.8822 1.1252 1.1252 1.0464 0.9640 0.9640
0.6502 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21924.81205032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03649607
PAW double counting = 19094.70384971 -18950.29333862
entropy T*S EENTRO = 0.03871053
eigenvalues EBANDS = -2142.91571692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74993997 eV
energy without entropy = -382.78865049 energy(sigma->0) = -382.76284348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9195206E-02 (-0.1220775E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1517806 magnetization
Broyden mixing:
rms(total) = 0.68408E-02 rms(broyden)= 0.68248E-02
rms(prec ) = 0.83087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
5.5443 2.7604 2.4290 1.1809 1.1809 1.1252 1.0764 1.0764 0.8586 0.8586
0.7068 0.7068 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21929.17992334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05375286
PAW double counting = 19096.44855120 -18952.03782208
entropy T*S EENTRO = 0.03942077
eigenvalues EBANDS = -2138.57522416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75913517 eV
energy without entropy = -382.79855594 energy(sigma->0) = -382.77227543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7009834E-02 (-0.5965965E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1517141 magnetization
Broyden mixing:
rms(total) = 0.50377E-02 rms(broyden)= 0.50360E-02
rms(prec ) = 0.58800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
5.8467 2.7703 2.4747 1.2894 1.2894 0.8980 0.8980 1.1135 1.1135 1.0398
0.8223 0.8223 0.6974 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21931.65488185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05734737
PAW double counting = 19098.23399759 -18953.82268967
entropy T*S EENTRO = 0.03941283
eigenvalues EBANDS = -2136.11144085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76614501 eV
energy without entropy = -382.80555784 energy(sigma->0) = -382.77928262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5458104E-02 (-0.3817904E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1517687 magnetization
Broyden mixing:
rms(total) = 0.27212E-02 rms(broyden)= 0.27101E-02
rms(prec ) = 0.33881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5641
6.3262 2.9272 2.3945 1.5999 1.2679 1.2679 1.1580 1.1580 0.8981 0.8981
0.9049 0.7963 0.7963 0.6990 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21932.58490515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05377023
PAW double counting = 19101.95977985 -18957.54758798
entropy T*S EENTRO = 0.03920450
eigenvalues EBANDS = -2135.18397414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77160311 eV
energy without entropy = -382.81080761 energy(sigma->0) = -382.78467128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3602742E-02 (-0.1670437E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1518047 magnetization
Broyden mixing:
rms(total) = 0.33937E-02 rms(broyden)= 0.33908E-02
rms(prec ) = 0.38789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6314
6.8952 3.2600 2.3172 2.3172 1.3102 1.3102 1.0895 1.0895 0.9339 0.9339
0.9313 0.9313 0.9295 0.7423 0.7423 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.17582565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04782658
PAW double counting = 19103.91054759 -18959.49725219
entropy T*S EENTRO = 0.03898162
eigenvalues EBANDS = -2134.59159339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77520585 eV
energy without entropy = -382.81418747 energy(sigma->0) = -382.78819973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3044081E-02 (-0.1798169E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1518010 magnetization
Broyden mixing:
rms(total) = 0.12442E-02 rms(broyden)= 0.12354E-02
rms(prec ) = 0.14886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
7.4262 3.7840 2.4412 2.4412 1.2185 1.2185 1.1604 1.1604 1.1144 1.1144
0.9010 0.9010 0.9458 0.8052 0.8052 0.7133 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.57349276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04236398
PAW double counting = 19105.74220922 -18961.32862370
entropy T*S EENTRO = 0.03901930
eigenvalues EBANDS = -2134.19183555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77824993 eV
energy without entropy = -382.81726923 energy(sigma->0) = -382.79125637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1180412E-02 (-0.5175507E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1516737 magnetization
Broyden mixing:
rms(total) = 0.74006E-03 rms(broyden)= 0.73963E-03
rms(prec ) = 0.93937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
7.8004 4.1047 2.4323 2.4323 1.3232 1.3232 1.2833 1.2833 1.1106 1.1106
0.9031 0.9031 0.9065 0.9065 0.9278 0.7514 0.7514 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.75945437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04156540
PAW double counting = 19106.55968647 -18962.14646110
entropy T*S EENTRO = 0.03904409
eigenvalues EBANDS = -2134.00592042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77943035 eV
energy without entropy = -382.81847444 energy(sigma->0) = -382.79244504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7021167E-03 (-0.2112328E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1516525 magnetization
Broyden mixing:
rms(total) = 0.51424E-03 rms(broyden)= 0.51298E-03
rms(prec ) = 0.66844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
8.1316 4.5362 2.5400 2.5400 1.9433 1.2460 1.2460 1.1241 1.1241 0.8988
0.8988 1.1720 1.1172 1.0359 0.8571 0.8571 0.7476 0.7476 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.81050901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04014933
PAW double counting = 19106.42229006 -18962.00922782
entropy T*S EENTRO = 0.03909166
eigenvalues EBANDS = -2133.95403626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78013246 eV
energy without entropy = -382.81922413 energy(sigma->0) = -382.79316302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5380129E-03 (-0.2217130E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1516403 magnetization
Broyden mixing:
rms(total) = 0.29795E-03 rms(broyden)= 0.29756E-03
rms(prec ) = 0.38546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
8.2598 5.0448 2.6481 2.6481 1.8088 1.3304 1.3304 1.3507 1.3507 1.0907
1.0907 0.9006 0.9006 0.9625 0.9625 0.9473 0.8273 0.8273 0.7260 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.83366281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03929373
PAW double counting = 19106.11109697 -18961.69808462
entropy T*S EENTRO = 0.03905153
eigenvalues EBANDS = -2133.93047486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78067048 eV
energy without entropy = -382.81972201 energy(sigma->0) = -382.79368765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2091212E-03 (-0.5694036E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1516146 magnetization
Broyden mixing:
rms(total) = 0.23501E-03 rms(broyden)= 0.23476E-03
rms(prec ) = 0.28687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
8.4217 5.4349 2.7648 2.7648 2.1387 2.1387 1.2656 1.2656 0.3692 1.0895
1.0895 0.8993 0.8993 1.1608 1.1608 1.0464 0.8722 0.8722 0.7352 0.7865
0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.84320581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03910980
PAW double counting = 19106.08259253 -18961.66967505
entropy T*S EENTRO = 0.03901729
eigenvalues EBANDS = -2133.92082794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78087960 eV
energy without entropy = -382.81989689 energy(sigma->0) = -382.79388536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1285570E-03 (-0.4484104E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1516171 magnetization
Broyden mixing:
rms(total) = 0.15149E-03 rms(broyden)= 0.15141E-03
rms(prec ) = 0.18071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
8.4740 5.7186 2.9479 2.5012 2.1716 2.1716 1.2783 1.2783 0.3692 0.9007
0.9007 1.0616 1.0616 1.2254 1.1451 1.1451 0.9403 0.9403 0.8782 0.8782
0.7344 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.86521283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03912465
PAW double counting = 19105.79227510 -18961.37939567
entropy T*S EENTRO = 0.03901505
eigenvalues EBANDS = -2133.89892402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78100815 eV
energy without entropy = -382.82002320 energy(sigma->0) = -382.79401317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2696948E-04 (-0.1273518E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1516214 magnetization
Broyden mixing:
rms(total) = 0.11581E-03 rms(broyden)= 0.11571E-03
rms(prec ) = 0.14124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
8.5261 5.8887 3.3245 2.5398 2.5060 2.5060 1.3060 1.3060 1.3791 1.3791
1.0994 1.0994 0.8998 0.8998 0.3692 1.2141 1.0514 1.0514 0.8687 0.8687
0.7294 0.8021 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.86999453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03912814
PAW double counting = 19105.78726039 -18961.37439099
entropy T*S EENTRO = 0.03902046
eigenvalues EBANDS = -2133.89416817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78103512 eV
energy without entropy = -382.82005558 energy(sigma->0) = -382.79404194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4537513E-04 (-0.1933435E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1516307 magnetization
Broyden mixing:
rms(total) = 0.13642E-03 rms(broyden)= 0.13635E-03
rms(prec ) = 0.15040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8324
8.6699 6.3394 3.9111 2.5534 2.2421 2.2421 1.2974 1.2974 1.3265 1.3265
1.0974 1.0974 0.3692 0.8995 0.8995 1.2194 1.0427 1.0427 0.9250 0.9250
0.7326 0.8654 0.8654 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.88437834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03921053
PAW double counting = 19105.66304743 -18961.25012873
entropy T*S EENTRO = 0.03902294
eigenvalues EBANDS = -2133.87996391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78108050 eV
energy without entropy = -382.82010344 energy(sigma->0) = -382.79408815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6930579E-05 (-0.6130538E-07)
number of electron 183.9999947 magnetization
augmentation part 6.1516307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15577.25040398
-Hartree energ DENC = -21933.88757454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03922782
PAW double counting = 19105.62504796 -18961.21214251
entropy T*S EENTRO = 0.03902129
eigenvalues EBANDS = -2133.87677702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78108743 eV
energy without entropy = -382.82010872 energy(sigma->0) = -382.79409453
--------------------------------------------------------------------------------------------------------
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 -57.4983 2 -57.3300 3 -57.9109 4 -57.6908 5 -57.4362
6 -58.1025 7 -92.9474 8 -93.4526 9 -92.9006 10 -92.6459
11 -92.6639 12 -93.2692 13 -93.6499 14 -93.1487 15 -92.7671
16 -92.8445 17 -79.2693 18 -79.5647 19 -80.3632 20 -80.1793
21 -79.8221 22 -79.9205 23 -80.6013 24 -80.3296 25 -71.8359
26 -72.1929 27 -72.1168 28 -71.9400 29 -72.3907 30 -72.1983
31 -41.6219 32 -41.5241 33 -43.3291 34 -41.1289 35 -41.0803
36 -41.1890 37 -41.7095 38 -41.7467 39 -41.6771 40 -44.6950
41 -44.6339 42 -39.6173 43 -39.7055 44 -39.6250 45 -39.4401
46 -39.6664 47 -39.7682 48 -42.9243 49 -42.9529 50 -42.8593
51 -42.8091 52 -41.9191 53 -41.9020 54 -43.8900 55 -41.4546
56 -41.6722 57 -41.6252 58 -41.8862 59 -41.9104 60 -41.8573
61 -44.9286 62 -44.7897 63 -39.9442 64 -39.8808 65 -39.7898
66 -39.8061 67 -39.7266 68 -39.8634 69 -43.1527 70 -43.1799
71 -42.9217 72 -42.9415
E-fermi : -5.1023 XC(G=0): -1.0169 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1660 2.00000
2 -24.9398 2.00000
3 -24.6036 2.00000
4 -24.4057 2.00000
5 -24.3839 2.00000
6 -23.9545 2.00000
7 -23.8545 2.00000
8 -23.4186 2.00000
9 -20.6734 2.00000
10 -20.6258 2.00000
11 -20.3543 2.00000
12 -20.3386 2.00000
13 -19.5670 2.00000
14 -19.3940 2.00000
15 -17.4537 2.00000
16 -17.1603 2.00000
17 -16.9559 2.00000
18 -16.6194 2.00000
19 -16.5411 2.00000
20 -16.1873 2.00000
21 -13.8180 2.00000
22 -13.5130 2.00000
23 -13.4722 2.00000
24 -13.1216 2.00000
25 -12.8027 2.00000
26 -12.7389 2.00000
27 -12.6530 2.00000
28 -12.4395 2.00000
29 -12.3635 2.00000
30 -11.9919 2.00000
31 -11.8214 2.00000
32 -11.5744 2.00000
33 -11.4923 2.00000
34 -11.3545 2.00000
35 -11.3427 2.00000
36 -11.1594 2.00000
37 -10.6424 2.00000
38 -10.4694 2.00000
39 -10.3973 2.00000
40 -10.1615 2.00000
41 -10.1085 2.00000
42 -9.9525 2.00000
43 -9.8542 2.00000
44 -9.7935 2.00000
45 -9.7212 2.00000
46 -9.7100 2.00000
47 -9.6264 2.00000
48 -9.5453 2.00000
49 -9.4611 2.00000
50 -9.4142 2.00000
51 -9.3321 2.00000
52 -9.2821 2.00000
53 -9.1284 2.00000
54 -9.0251 2.00000
55 -8.9836 2.00000
56 -8.9393 2.00000
57 -8.8203 2.00000
58 -8.7354 2.00000
59 -8.6187 2.00000
60 -8.5702 2.00000
61 -8.5046 2.00000
62 -8.3291 2.00000
63 -8.2573 2.00000
64 -8.2187 2.00000
65 -8.1010 2.00000
66 -7.9769 2.00000
67 -7.9618 2.00000
68 -7.8058 2.00000
69 -7.7924 2.00000
70 -7.7193 2.00000
71 -7.5718 2.00000
72 -7.5503 2.00000
73 -7.3970 2.00000
74 -7.3004 2.00000
75 -7.2675 2.00000
76 -7.1339 2.00000
77 -7.0218 2.00000
78 -6.9686 2.00000
79 -6.9405 2.00000
80 -6.8871 2.00000
81 -6.7333 2.00000
82 -6.6928 2.00000
83 -6.6194 2.00000
84 -6.4295 2.00000
85 -6.0973 2.00000
86 -6.0545 2.00000
87 -5.8267 2.00000
88 -5.7598 2.00003
89 -5.5534 2.00644
90 -5.3897 2.06070
91 -5.2806 2.01978
92 -5.2405 1.91305
93 -0.8641 -0.00000
94 -0.7151 -0.00000
95 -0.4374 -0.00000
96 -0.2515 -0.00000
97 -0.1830 -0.00000
98 -0.1330 -0.00000
99 0.0018 -0.00000
100 0.0287 -0.00000
101 0.1878 -0.00000
102 0.2262 0.00000
103 0.2652 0.00000
104 0.3640 0.00000
105 0.3768 0.00000
106 0.4275 0.00000
107 0.5062 0.00000
108 0.5657 0.00000
109 0.5996 0.00000
110 0.6439 0.00000
111 0.6742 0.00000
112 0.6795 0.00000
113 0.7097 0.00000
114 0.7292 0.00000
115 0.7799 0.00000
116 0.7974 0.00000
117 0.8087 0.00000
118 0.8500 0.00000
119 0.8541 0.00000
120 0.8992 0.00000
121 0.9065 0.00000
122 0.9399 0.00000
123 0.9898 0.00000
124 1.0468 0.00000
125 1.0710 0.00000
126 1.0894 0.00000
127 1.1205 0.00000
128 1.1504 0.00000
129 1.1726 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 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.529 17.990 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.433 -0.001
-0.001 -0.002 -0.003 0.001 -4.305 0.005 -0.001 8.426
-0.004 -0.006 8.437 -0.003 0.005 -18.645 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.636 0.003
0.004 0.005 0.005 -0.001 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.099 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.327 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 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 4715.46592 4860.61823 6001.15372 726.52650 -494.89293 1159.64874
Hartree 6681.15463 6972.12252 8280.61394 636.67031 -418.85060 1120.59192
E(xc) -724.41382 -725.00539 -724.75944 0.16025 -0.31378 -0.05247
Local -13385.79548-13819.84282-16253.45668 -1358.81173 892.46150 -2284.23199
n-local -67.53394 -60.83554 -63.69769 -0.33417 -0.08335 -1.65221
augment 10.91050 9.99680 9.99638 -0.33274 1.42860 -0.00678
Kinetic 2753.14975 2743.48987 2727.10508 -0.61031 21.09878 9.13694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2997018 -6.6935997 -10.2819485 3.2681100 0.8482248 3.4341663
in kB -0.7654316 -1.1915926 -1.8303894 0.5817880 0.1510007 0.6113493
external PRESSURE = -1.2624712 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.310E+02 -.107E+03 -.105E+03 0.296E+02 0.103E+03 -.125E+01 0.140E+01 0.330E+01 0.582E-04 -.622E-04 0.464E-04
0.658E+02 0.184E+03 0.286E+02 -.655E+02 -.181E+03 -.284E+02 -.331E+00 -.309E+01 -.270E+00 0.112E-03 -.458E-05 -.601E-05
0.160E+03 0.112E+03 0.251E+02 -.159E+03 -.109E+03 -.249E+02 -.168E+01 -.260E+01 -.252E+00 0.731E-04 0.422E-04 0.146E-04
-.150E+03 -.360E+02 -.104E+03 0.148E+03 0.369E+02 0.102E+03 0.220E+01 -.101E+01 0.224E+01 -.111E-03 -.539E-04 -.102E-05
0.461E+02 -.862E+02 -.125E+03 -.425E+02 0.872E+02 0.125E+03 -.249E+01 -.122E+01 -.258E+00 -.459E-04 -.403E-04 -.335E-05
0.495E+02 -.156E+03 -.624E+02 -.474E+02 0.154E+03 0.612E+02 -.209E+01 0.165E+01 0.117E+01 -.320E-05 -.201E-03 0.900E-04
0.940E+02 0.558E+02 0.675E+00 -.960E+02 -.574E+02 -.205E+01 0.189E+01 0.165E+01 0.132E+01 0.214E-03 0.110E-04 0.173E-04
0.124E+03 0.231E+02 -.212E+02 -.124E+03 -.260E+02 0.229E+02 0.635E-01 0.288E+01 -.172E+01 0.177E-03 -.176E-03 0.386E-05
-.416E+01 -.161E+03 0.243E+02 0.557E+01 0.163E+03 -.258E+02 -.155E+01 -.230E+01 0.152E+01 -.749E-05 0.147E-03 -.159E-03
-.317E+02 0.111E+03 0.743E+02 0.332E+02 -.110E+03 -.754E+02 -.213E+01 -.224E+01 0.777E+00 0.296E-03 0.243E-03 -.190E-03
0.286E+02 0.168E+03 -.862E+02 -.288E+02 -.170E+03 0.868E+02 0.276E+00 0.179E+01 -.737E+00 0.552E-04 -.178E-03 0.489E-05
-.715E+02 -.535E+02 -.419E+02 0.699E+02 0.575E+02 0.440E+02 0.815E+00 -.421E+01 -.126E+01 -.394E-04 -.249E-03 -.193E-04
-.451E+02 -.969E+02 -.527E+02 0.438E+02 0.965E+02 0.555E+02 0.151E+01 0.510E+00 -.271E+01 -.164E-03 -.211E-03 0.642E-04
-.222E+03 0.108E+03 0.533E+02 0.224E+03 -.110E+03 -.548E+02 -.198E+01 0.181E+01 0.136E+01 0.113E-04 0.272E-03 0.786E-04
0.426E+02 0.111E+03 0.950E+02 -.443E+02 -.112E+03 -.967E+02 0.181E+01 0.318E+00 0.168E+01 -.129E-03 0.109E-03 0.241E-04
0.565E+02 0.123E+03 -.107E+03 -.583E+02 -.123E+03 0.108E+03 0.160E+01 -.155E-02 -.222E+01 0.256E-04 0.381E-04 0.110E-03
-.721E+02 -.642E+02 0.265E+03 0.108E+03 0.613E+02 -.276E+03 -.360E+02 0.287E+01 0.104E+02 0.337E-03 -.992E-04 -.743E-04
0.950E+02 -.566E+02 -.106E+03 -.101E+03 0.536E+02 0.124E+03 0.625E+01 0.310E+01 -.180E+02 0.200E-03 -.508E-04 -.556E-04
0.748E+02 -.112E+03 0.244E+03 -.409E+02 0.104E+03 -.242E+03 -.339E+02 0.852E+01 -.180E+01 0.107E-03 -.202E-03 -.851E-04
0.244E+03 -.228E+03 -.518E+02 -.228E+03 0.261E+03 0.432E+02 -.159E+02 -.331E+02 0.862E+01 -.306E-04 -.342E-03 0.208E-03
-.411E+02 0.111E+02 0.301E+03 0.230E+02 -.401E+02 -.318E+03 0.180E+02 0.287E+02 0.172E+02 -.121E-03 -.184E-03 -.207E-03
-.232E+03 0.481E+02 -.767E+02 0.235E+03 -.468E+02 0.910E+02 -.284E+01 -.672E+00 -.143E+02 -.517E-04 -.908E-04 0.665E-04
-.929E+02 -.124E+03 0.257E+03 0.823E+02 0.913E+02 -.263E+03 0.106E+02 0.330E+02 0.567E+01 -.512E-04 -.170E-03 -.121E-03
-.318E+03 -.179E+03 -.259E+02 0.345E+03 0.165E+03 0.274E+01 -.266E+02 0.141E+02 0.231E+02 -.307E-03 -.195E-03 0.132E-03
0.162E+02 0.602E+02 -.180E+02 -.164E+02 -.617E+02 0.189E+02 0.690E+00 0.157E+01 -.129E+01 0.251E-03 0.100E-03 -.167E-03
0.107E+03 0.412E+02 -.211E+03 -.106E+03 -.560E+02 0.214E+03 -.118E+01 0.146E+02 -.295E+01 0.525E-04 0.164E-03 -.763E-04
0.456E+02 -.138E+03 0.105E+03 -.631E+02 0.142E+03 -.117E+03 0.178E+02 -.324E+01 0.121E+02 -.210E-03 0.181E-04 -.328E-03
-.594E+02 0.140E+03 0.182E+01 0.581E+02 -.141E+03 -.144E+01 0.132E+01 0.774E+00 -.120E+00 -.276E-04 0.993E-04 0.575E-04
-.835E+02 0.848E+02 -.218E+03 0.704E+02 -.899E+02 0.223E+03 0.130E+02 0.515E+01 -.523E+01 0.281E-04 0.315E-04 -.326E-04
-.804E+02 0.189E+03 0.104E+03 0.665E+02 -.191E+03 -.110E+03 0.139E+02 0.133E+01 0.605E+01 -.740E-04 0.286E-03 0.157E-03
0.459E+02 0.278E+02 -.720E+02 -.475E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 0.199E-05 -.213E-05 0.305E-04
0.112E+02 -.739E+02 -.428E+02 -.101E+02 0.787E+02 0.446E+02 -.114E+01 -.484E+01 -.178E+01 0.135E-04 -.226E-04 0.268E-04
0.474E+02 -.466E+02 0.779E+02 -.536E+02 0.499E+02 -.819E+02 0.615E+01 -.338E+01 0.395E+01 0.854E-04 -.419E-04 0.689E-05
0.286E+02 0.636E+02 -.495E+02 -.293E+02 -.659E+02 0.543E+02 0.716E+00 0.229E+01 -.481E+01 0.273E-04 -.744E-05 0.216E-05
-.339E+02 0.605E+02 0.343E+02 0.386E+02 -.624E+02 -.362E+02 -.465E+01 0.190E+01 0.196E+01 0.276E-04 -.934E-05 0.710E-06
0.512E+02 0.585E+02 0.414E+02 -.551E+02 -.603E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 0.279E-04 -.106E-04 -.790E-05
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.259E-04 0.674E-05 -.436E-04
0.582E+02 0.406E+02 -.475E+02 -.605E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.451E+01 -.189E-04 -.446E-05 0.680E-04
0.454E+01 0.678E+02 0.278E+02 -.129E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.477E-04 -.349E-04 -.278E-04
0.660E+02 -.600E+02 0.935E+02 -.706E+02 0.640E+02 -.992E+02 0.459E+01 -.399E+01 0.568E+01 0.146E-04 -.220E-04 -.415E-04
0.115E+03 0.330E+00 -.451E+02 -.122E+03 -.222E+01 0.485E+02 0.737E+01 0.187E+01 -.337E+01 -.168E-03 -.732E-04 0.115E-03
-.634E+01 -.346E+02 0.508E+02 0.736E+01 0.354E+02 -.538E+02 -.110E+01 -.868E+00 0.292E+01 0.558E-04 0.110E-05 0.573E-05
0.123E+02 -.635E+02 -.289E+02 -.124E+02 0.660E+02 0.309E+02 0.478E-01 -.244E+01 -.193E+01 0.349E-04 -.610E-05 -.144E-04
-.493E+01 0.380E+02 -.992E+01 0.633E+01 -.396E+02 0.113E+02 -.148E+01 0.194E+01 -.161E+01 -.591E-05 0.145E-04 -.248E-04
-.235E+01 0.256E+02 0.587E+02 0.243E+01 -.265E+02 -.612E+02 -.266E+00 0.762E+00 0.283E+01 0.120E-04 0.396E-04 0.111E-04
0.291E+02 0.610E+02 -.234E+01 -.312E+02 -.633E+02 0.105E+01 0.196E+01 0.206E+01 0.133E+01 0.223E-04 -.203E-04 -.211E-04
-.131E+02 0.446E+02 -.344E+02 0.156E+02 -.460E+02 0.357E+02 -.251E+01 0.142E+01 -.120E+01 0.286E-04 -.515E-05 -.298E-04
0.886E+02 -.189E+02 -.270E+02 -.955E+02 0.212E+02 0.258E+02 0.682E+01 -.224E+01 0.118E+01 -.668E-04 0.406E-04 -.112E-04
-.173E+02 -.433E+02 -.806E+02 0.208E+02 0.476E+02 0.854E+02 -.346E+01 -.424E+01 -.478E+01 0.497E-04 0.711E-04 0.436E-04
-.436E+02 -.328E+02 0.601E+02 0.500E+02 0.345E+02 -.639E+02 -.624E+01 -.162E+01 0.335E+01 -.174E-03 -.393E-04 0.338E-04
0.137E+02 -.580E+02 -.612E+02 -.135E+02 0.612E+02 0.674E+02 -.314E+00 -.309E+01 -.636E+01 -.166E-04 -.744E-04 -.175E-03
-.214E+02 -.112E+02 -.866E+02 0.206E+02 0.112E+02 0.919E+02 0.967E+00 0.585E-01 -.522E+01 -.280E-04 -.926E-05 0.296E-04
-.975E+02 0.164E+02 -.720E+01 0.103E+03 -.182E+02 0.639E+01 -.501E+01 0.200E+01 0.905E+00 -.298E-04 -.214E-04 -.477E-05
-.390E+02 -.636E+02 0.796E+02 0.422E+02 0.708E+02 -.830E+02 -.313E+01 -.691E+01 0.327E+01 -.437E-04 -.898E-04 -.274E-04
0.109E+02 -.760E+01 -.864E+02 -.110E+02 0.679E+01 0.919E+02 0.430E+00 0.109E+01 -.534E+01 -.473E-05 0.697E-05 -.640E-05
0.243E+02 0.309E+02 -.765E+00 -.274E+02 -.363E+02 -.190E+01 0.200E+01 0.486E+01 0.245E+01 -.103E-04 0.307E-04 0.781E-06
0.396E+02 -.693E+02 -.750E+01 -.425E+02 0.741E+02 0.601E+01 0.267E+01 -.461E+01 0.154E+01 0.252E-05 -.517E-04 0.117E-04
0.103E+02 -.831E+02 0.142E+02 -.105E+02 0.880E+02 -.163E+02 0.176E+00 -.492E+01 0.212E+01 -.115E-04 -.156E-04 0.690E-05
0.315E+01 -.371E+02 -.737E+02 -.292E+01 0.377E+02 0.790E+02 -.217E+00 -.574E+00 -.532E+01 -.346E-05 -.290E-04 0.968E-04
0.612E+02 -.174E+02 0.820E-01 -.660E+02 0.151E+02 -.119E+01 0.477E+01 0.231E+01 0.110E+01 -.443E-04 -.568E-04 0.699E-05
-.365E+02 -.899E+02 0.876E+02 0.385E+02 0.963E+02 -.927E+02 -.203E+01 -.631E+01 0.506E+01 0.377E-05 0.147E-04 -.926E-04
-.386E+02 -.910E+02 -.715E+02 0.389E+02 0.971E+02 0.772E+02 -.319E+00 -.604E+01 -.574E+01 -.276E-04 0.645E-04 0.134E-03
-.495E+02 0.156E+02 0.526E+02 0.502E+02 -.158E+02 -.557E+02 -.715E+00 0.140E+00 0.299E+01 0.641E-05 0.253E-04 -.297E-05
-.744E+02 0.264E+02 -.192E+02 0.769E+02 -.272E+02 0.210E+02 -.245E+01 0.818E+00 -.172E+01 -.911E-05 0.478E-05 0.120E-04
0.351E+02 0.483E+02 0.184E+01 -.377E+02 -.496E+02 -.851E+00 0.262E+01 0.134E+01 -.977E+00 -.303E-04 0.210E-04 0.139E-04
0.431E+01 0.363E+01 0.555E+02 -.487E+01 -.179E+01 -.581E+02 0.552E+00 -.179E+01 0.251E+01 -.183E-04 0.338E-04 0.650E-05
0.292E+02 0.192E+00 -.332E+02 -.315E+02 0.177E+01 0.335E+02 0.232E+01 -.201E+01 -.209E+00 0.392E-05 0.665E-05 -.569E-06
0.154E+02 0.605E+02 -.260E+02 -.165E+02 -.634E+02 0.264E+02 0.113E+01 0.286E+01 -.364E+00 0.885E-05 0.147E-04 -.795E-05
-.310E+02 -.575E+02 -.572E+02 0.323E+02 0.647E+02 0.590E+02 -.126E+01 -.699E+01 -.171E+01 -.471E-05 -.135E-04 -.489E-05
-.787E+02 0.587E+02 -.464E+02 0.848E+02 -.632E+02 0.480E+02 -.580E+01 0.427E+01 -.156E+01 -.170E-04 0.249E-04 -.199E-04
-.719E+02 0.125E+02 0.655E+02 0.770E+02 -.110E+02 -.702E+02 -.512E+01 -.154E+01 0.475E+01 0.207E-04 0.607E-04 -.158E-05
-.366E+02 0.844E+02 -.325E+02 0.385E+02 -.897E+02 0.367E+02 -.193E+01 0.537E+01 -.429E+01 -.502E-05 0.276E-04 0.527E-04
-----------------------------------------------------------------------------------------------
0.336E+02 -.506E+02 -.350E+02 0.497E-13 -.114E-12 0.327E-12 -.337E+02 0.506E+02 0.350E+02 0.356E-03 -.110E-02 -.302E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71870 10.50504 5.10541 -0.022246 0.013161 0.000386
8.27846 7.90184 4.37409 -0.004240 0.004367 -0.000576
4.37190 9.08019 3.62469 -0.006165 0.004138 -0.010677
19.16665 12.84324 7.08487 0.058017 -0.132332 -0.047576
16.37492 11.71665 7.29137 1.167493 -0.181695 -0.217924
17.59002 15.55066 7.08135 -0.013274 0.016174 0.005961
8.33793 9.76702 4.48021 -0.071474 -0.042151 -0.060564
5.31919 10.67410 3.89143 -0.013134 0.029192 -0.006100
11.07242 10.75930 5.61220 -0.146323 -0.296100 0.030840
13.68146 9.45206 5.55505 -0.641005 -1.226080 -0.336694
11.49694 8.39093 7.50143 0.030414 0.078283 -0.104381
18.02923 11.57026 6.39431 -0.782999 -0.201481 0.857158
19.02272 14.55426 6.40529 0.155971 0.096998 0.047028
18.81537 8.47361 6.31050 0.050248 -0.225166 -0.098436
16.86641 6.45437 5.25563 0.025157 -0.198472 -0.037384
16.71854 7.36774 8.18802 -0.205609 0.027404 -0.285892
8.71332 10.42474 3.01035 0.013363 -0.013490 -0.003946
9.52713 10.17500 5.54456 -0.037284 0.124320 0.060748
6.05328 11.19559 2.47792 0.000968 -0.003889 0.019706
4.25672 11.89567 4.29612 0.017240 -0.006555 -0.006797
17.80782 11.71285 4.76296 -0.115277 -0.274997 0.147777
18.51184 10.02553 6.72376 0.106273 0.557067 0.007758
18.88999 14.32635 4.75269 -0.006665 -0.017741 -0.019237
20.44661 15.37878 6.64415 0.059634 0.138405 -0.059523
12.06775 9.46926 6.25390 0.528359 0.130780 -0.433448
10.63439 9.16685 8.77284 0.000527 -0.151917 0.011050
14.07631 11.09937 5.45420 0.234216 0.737497 0.500872
17.45114 7.43791 6.58226 0.044494 0.078701 0.253536
17.77966 7.74596 9.48253 -0.117738 -0.001686 -0.020195
17.91541 5.19841 4.69370 -0.011573 0.039999 0.001994
6.37091 9.93274 5.98280 0.000485 0.001564 -0.002259
6.95487 11.52186 5.46825 -0.001991 -0.012043 -0.008663
7.94908 10.82923 2.55014 -0.020474 0.007928 -0.014685
8.12347 7.44129 5.36129 -0.003329 -0.002409 0.004965
9.22972 7.52024 3.97274 -0.000019 0.002632 0.001430
7.47511 7.55993 3.70364 0.000404 0.002213 0.000356
3.57620 9.20456 2.87395 0.004590 0.000188 0.002408
3.90595 8.72609 4.55778 -0.002285 0.002274 0.000784
5.04383 8.28388 3.27090 -0.001067 -0.007245 -0.002473
5.49736 11.65409 1.82891 -0.016837 0.011122 -0.009878
3.40593 11.64831 4.68754 -0.014970 -0.016069 0.010676
11.56149 11.14487 4.26832 -0.086275 0.006801 -0.081176
11.04971 11.92366 6.53615 0.006669 0.105246 0.043612
14.46661 8.45752 6.39005 -0.084212 0.353282 -0.204358
13.80764 9.03389 4.10407 -0.187599 -0.167310 0.304797
10.56423 7.41718 6.88686 -0.126811 -0.167376 0.040555
12.69677 7.72139 8.07369 0.000330 -0.031338 0.036406
9.68832 9.49124 8.60349 -0.120381 0.057378 0.012919
11.11699 9.77080 9.42894 0.040646 0.091538 0.095982
14.95748 11.31467 4.99756 0.147563 0.159481 -0.430012
14.13026 11.53450 6.37862 -0.130993 0.135090 -0.113251
18.96545 12.83710 8.16798 0.186778 0.039121 0.025730
20.16920 12.45456 6.90035 0.559717 0.168900 0.096651
18.18447 12.53402 4.40046 0.071045 0.326944 -0.165281
16.30649 11.51477 8.36392 0.327566 0.287265 0.162652
15.99384 10.82974 6.82169 -1.048573 -0.550152 -0.219209
15.84027 12.61328 6.98741 -0.320325 0.152014 0.047323
17.56705 16.56039 6.64042 0.010223 -0.029116 0.002927
17.65020 15.66402 8.17557 0.015514 -0.010663 -0.012962
16.62628 15.07160 6.85445 -0.005911 -0.014577 -0.006735
19.12652 15.07513 4.18453 0.003587 0.037733 -0.063591
20.45481 16.07565 7.31579 0.020349 0.069417 0.025977
19.15710 8.38160 4.85946 0.018081 -0.033092 -0.026521
19.98870 8.07597 7.13408 0.058200 -0.068700 0.026539
15.61361 5.81352 5.74832 0.003601 0.004239 0.007588
16.62009 7.31076 4.06591 -0.005368 0.043496 -0.041576
15.60667 8.36074 8.29808 0.097619 -0.053898 0.060958
16.19444 5.98200 8.35688 0.027755 -0.012491 0.030770
17.96389 8.71534 9.71015 0.038964 0.161569 0.071431
18.58121 7.16659 9.68535 0.284037 -0.166029 0.096589
18.65465 5.42188 4.02986 -0.032930 -0.019021 0.037138
18.20124 4.44192 5.31295 -0.010740 0.031363 -0.039994
-----------------------------------------------------------------------------------
total drift: -0.015665 -0.006485 -0.019796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7810874301 eV
energy without entropy= -382.8201087186 energy(sigma->0) = -382.79409453
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.675 1.516 0.014 2.205
5 0.674 1.527 0.018 2.220
6 0.671 1.504 0.017 2.193
7 0.667 0.962 0.336 1.966
8 0.672 0.958 0.317 1.947
9 0.680 0.962 0.266 1.908
10 0.683 0.988 0.240 1.911
11 0.680 0.990 0.240 1.910
12 0.666 0.968 0.342 1.976
13 0.673 0.966 0.323 1.962
14 0.674 0.972 0.280 1.927
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.952 0.011 4.207
22 1.234 2.982 0.004 4.220
23 1.242 2.954 0.010 4.206
24 1.245 2.947 0.011 4.202
25 0.974 2.193 0.006 3.173
26 0.963 2.241 0.014 3.218
27 0.982 2.229 0.016 3.227
28 0.974 2.195 0.006 3.175
29 0.963 2.246 0.014 3.223
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
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 0.164
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 0.154
44 0.149 0.001 0.000 0.150
45 0.149 0.001 0.000 0.150
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.161 0.002 0.000 0.163
54 0.150 0.006 0.000 0.157
55 0.162 0.002 0.000 0.164
56 0.168 0.003 0.000 0.171
57 0.165 0.002 0.000 0.167
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 0.161
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.152 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 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.168
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.16 55.88 3.06 92.09
total amount of memory used by VASP MPI-rank0 563053. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. 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): 681.013
User time (sec): 605.514
System time (sec): 75.499
Elapsed time (sec): 682.111
Maximum memory used (kb): 1292404.
Average memory used (kb): N/A
Minor page faults: 361643
Major page faults: 0
Voluntary context switches: 12477