iterations/neb0_image09_iter15_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 01:22:56
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 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.641 0.472- 53 1.10 52 1.10 12 1.84 13 1.85
5 0.546 0.586 0.483- 55 1.09 56 1.09 57 1.10 12 1.82
6 0.587 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.298- 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 0.470 0.372- 45 1.47 44 1.50 25 1.72 27 1.75
11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74
12 0.599 0.578 0.426- 22 1.64 21 1.66 5 1.82 4 1.84
13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.562 0.322 0.351- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.290 0.521 0.200- 33 0.98 7 1.65
18 0.318 0.509 0.369- 9 1.65 7 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 0.585 0.316- 54 0.98 12 1.66
22 0.617 0.502 0.449- 12 1.64 14 1.64
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.443- 62 0.97 13 1.67
25 0.403 0.474 0.417- 10 1.72 11 1.74 9 1.75
26 0.354 0.458 0.584- 49 1.02 48 1.02 11 1.72
27 0.471 0.555 0.368- 51 1.02 50 1.03 10 1.75
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.632- 70 1.02 69 1.02 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 0.364- 1 1.10
33 0.265 0.542 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.191- 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 0.113 0.583 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.48
43 0.368 0.596 0.435- 9 1.49
44 0.482 0.422 0.427- 10 1.50
45 0.460 0.454 0.277- 10 1.47
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.500 0.567 0.335- 27 1.03
51 0.476 0.576 0.429- 27 1.02
52 0.632 0.642 0.545- 4 1.10
53 0.671 0.622 0.460- 4 1.10
54 0.607 0.627 0.293- 21 0.98
55 0.542 0.574 0.553- 5 1.09
56 0.530 0.543 0.452- 5 1.09
57 0.527 0.631 0.465- 5 1.10
58 0.586 0.828 0.443- 6 1.10
59 0.589 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 1.50
64 0.666 0.404 0.476- 14 1.49
65 0.521 0.291 0.384- 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 0.558- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.355- 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)
0.223729310 0.525300380 0.340037820
0.275721600 0.395131410 0.291212660
0.145504330 0.454054660 0.241298400
0.637356850 0.640963620 0.472446360
0.546095160 0.586212460 0.482873910
0.586521320 0.777617590 0.472468290
0.277709800 0.488351270 0.298291130
0.177056130 0.533771350 0.259046010
0.369145460 0.537527900 0.374082150
0.455788300 0.470446520 0.371564300
0.383356580 0.420282600 0.499029180
0.599417520 0.577631320 0.425972820
0.634188140 0.727167020 0.427757140
0.627277820 0.423950710 0.421085630
0.562473120 0.322491950 0.350740320
0.557266300 0.368495770 0.545675070
0.290262920 0.521376350 0.200414940
0.317607300 0.508721260 0.369253330
0.201556300 0.559721760 0.164829300
0.141693830 0.594850810 0.285992990
0.594043420 0.585086970 0.316192520
0.616700990 0.501858790 0.448736420
0.629819200 0.716323710 0.317212940
0.681674160 0.768631900 0.443401310
0.403208450 0.474241410 0.416685660
0.354385880 0.458241730 0.584082350
0.471147550 0.555048230 0.367540880
0.581981550 0.371908310 0.439394540
0.592633130 0.387295450 0.632481020
0.597412350 0.259952460 0.313353040
0.212141970 0.496670920 0.398519270
0.231594660 0.576119310 0.364224720
0.264742710 0.541504330 0.169679790
0.270565610 0.372134800 0.357047130
0.307438240 0.376078730 0.264467530
0.248943690 0.378015250 0.246534150
0.118988630 0.460255380 0.191247700
0.129979280 0.436317240 0.303506200
0.167919390 0.414253260 0.217700670
0.183046170 0.582719470 0.121564060
0.113317560 0.582522960 0.312090690
0.385393120 0.557439400 0.284415810
0.368035920 0.596264320 0.435320310
0.482151820 0.421833470 0.426742530
0.460450940 0.454359280 0.276689050
0.352007360 0.371161150 0.458598730
0.422998290 0.386115590 0.537959560
0.322759970 0.474636140 0.573211050
0.370352720 0.488565020 0.628154640
0.500388240 0.566734960 0.335378000
0.476062010 0.576027940 0.428930520
0.632274650 0.641954300 0.545285150
0.671058170 0.622053470 0.460166380
0.606785460 0.627115140 0.293482940
0.541658490 0.573729650 0.553068220
0.530003550 0.543073970 0.452067430
0.527198630 0.631455730 0.464625770
0.585753670 0.828073650 0.443065680
0.588557950 0.783152700 0.545419650
0.554431620 0.753506160 0.457311850
0.637803310 0.753802210 0.279325420
0.682046500 0.803622610 0.488049060
0.638800440 0.419030110 0.324313880
0.666460040 0.403743820 0.475920920
0.520639000 0.290656310 0.383567190
0.554212170 0.365552970 0.271238620
0.520332900 0.417934130 0.552867510
0.540045250 0.299109920 0.557506110
0.599044580 0.435932360 0.647710550
0.619617190 0.358179150 0.645967040
0.622014740 0.271051500 0.269137090
0.606926510 0.222188480 0.354577130
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)
0.22372931 0.52530038 0.34003782
0.27572160 0.39513141 0.29121266
0.14550433 0.45405466 0.24129840
0.63735685 0.64096362 0.47244636
0.54609516 0.58621246 0.48287391
0.58652132 0.77761759 0.47246829
0.27770980 0.48835127 0.29829113
0.17705613 0.53377135 0.25904601
0.36914546 0.53752790 0.37408215
0.45578830 0.47044652 0.37156430
0.38335658 0.42028260 0.49902918
0.59941752 0.57763132 0.42597282
0.63418814 0.72716702 0.42775714
0.62727782 0.42395071 0.42108563
0.56247312 0.32249195 0.35074032
0.55726630 0.36849577 0.54567507
0.29026292 0.52137635 0.20041494
0.31760730 0.50872126 0.36925333
0.20155630 0.55972176 0.16482930
0.14169383 0.59485081 0.28599299
0.59404342 0.58508697 0.31619252
0.61670099 0.50185879 0.44873642
0.62981920 0.71632371 0.31721294
0.68167416 0.76863190 0.44340131
0.40320845 0.47424141 0.41668566
0.35438588 0.45824173 0.58408235
0.47114755 0.55504823 0.36754088
0.58198155 0.37190831 0.43939454
0.59263313 0.38729545 0.63248102
0.59741235 0.25995246 0.31335304
0.21214197 0.49667092 0.39851927
0.23159466 0.57611931 0.36422472
0.26474271 0.54150433 0.16967979
0.27056561 0.37213480 0.35704713
0.30743824 0.37607873 0.26446753
0.24894369 0.37801525 0.24653415
0.11898863 0.46025538 0.19124770
0.12997928 0.43631724 0.30350620
0.16791939 0.41425326 0.21770067
0.18304617 0.58271947 0.12156406
0.11331756 0.58252296 0.31209069
0.38539312 0.55743940 0.28441581
0.36803592 0.59626432 0.43532031
0.48215182 0.42183347 0.42674253
0.46045094 0.45435928 0.27668905
0.35200736 0.37116115 0.45859873
0.42299829 0.38611559 0.53795956
0.32275997 0.47463614 0.57321105
0.37035272 0.48856502 0.62815464
0.50038824 0.56673496 0.33537800
0.47606201 0.57602794 0.42893052
0.63227465 0.64195430 0.54528515
0.67105817 0.62205347 0.46016638
0.60678546 0.62711514 0.29348294
0.54165849 0.57372965 0.55306822
0.53000355 0.54307397 0.45206743
0.52719863 0.63145573 0.46462577
0.58575367 0.82807365 0.44306568
0.58855795 0.78315270 0.54541965
0.55443162 0.75350616 0.45731185
0.63780331 0.75380221 0.27932542
0.68204650 0.80362261 0.48804906
0.63880044 0.41903011 0.32431388
0.66646004 0.40374382 0.47592092
0.52063900 0.29065631 0.38356719
0.55421217 0.36555297 0.27123862
0.52033290 0.41793413 0.55286751
0.54004525 0.29910992 0.55750611
0.59904458 0.43593236 0.64771055
0.61961719 0.35817915 0.64596704
0.62201474 0.27105150 0.26913709
0.60692651 0.22218848 0.35457713
position of ions in cartesian coordinates (Angst):
6.71187930 10.50600760 5.10056730
8.27164800 7.90262820 4.36818990
4.36512990 9.08109320 3.61947600
19.12070550 12.81927240 7.08669540
16.38285480 11.72424920 7.24310865
17.59563960 15.55235180 7.08702435
8.33129400 9.76702540 4.47436695
5.31168390 10.67542700 3.88569015
11.07436380 10.75055800 5.61123225
13.67364900 9.40893040 5.57346450
11.50069740 8.40565200 7.48543770
17.98252560 11.55262640 6.38959230
19.02564420 14.54334040 6.41635710
18.81833460 8.47901420 6.31628445
16.87419360 6.44983900 5.26110480
16.71798900 7.36991540 8.18512605
8.70788760 10.42752700 3.00622410
9.52821900 10.17442520 5.53879995
6.04668900 11.19443520 2.47243950
4.25081490 11.89701620 4.28989485
17.82130260 11.70173940 4.74288780
18.50102970 10.03717580 6.73104630
18.89457600 14.32647420 4.75819410
20.45022480 15.37263800 6.65101965
12.09625350 9.48482820 6.25028490
10.63157640 9.16483460 8.76123525
14.13442650 11.10096460 5.51311320
17.45944650 7.43816620 6.59091810
17.77899390 7.74590900 9.48721530
17.92237050 5.19904920 4.70029560
6.36425910 9.93341840 5.97778905
6.94783980 11.52238620 5.46337080
7.94228130 10.83008660 2.54519685
8.11696830 7.44269600 5.35570695
9.22314720 7.52157460 3.96701295
7.46831070 7.56030500 3.69801225
3.56965890 9.20510760 2.86871550
3.89937840 8.72634480 4.55259300
5.03758170 8.28506520 3.26551005
5.49138510 11.65438940 1.82346090
3.39952680 11.65045920 4.68136035
11.56179360 11.14878800 4.26623715
11.04107760 11.92528640 6.52980465
14.46455460 8.43666940 6.40113795
13.81352820 9.08718560 4.15033575
10.56022080 7.42322300 6.87898095
12.68994870 7.72231180 8.06939340
9.68279910 9.49272280 8.59816575
11.11058160 9.77130040 9.42231960
15.01164720 11.33469920 5.03067000
14.28186030 11.52055880 6.43395780
18.96823950 12.83908600 8.17927725
20.13174510 12.44106940 6.90249570
18.20356380 12.54230280 4.40224410
16.24975470 11.47459300 8.29602330
15.90010650 10.86147940 6.78101145
15.81595890 12.62911460 6.96938655
17.57261010 16.56147300 6.64598520
17.65673850 15.66305400 8.18129475
16.63294860 15.07012320 6.85967775
19.13409930 15.07604420 4.18988130
20.46139500 16.07245220 7.32073590
19.16401320 8.38060220 4.86470820
19.99380120 8.07487640 7.13881380
15.61917000 5.81312620 5.75350785
16.62636510 7.31105940 4.06857930
15.60998700 8.35868260 8.29301265
16.20135750 5.98219840 8.36259165
17.97133740 8.71864720 9.71565825
18.58851570 7.16358300 9.68950560
18.66044220 5.42103000 4.03705635
18.20779530 4.44376960 5.31865695
--------------------------------------------------------------------------------------------------------
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 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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 2406
Maximum index for augmentation-charges 1425 (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) : 0.1454175E+04 (-0.4427556E+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 = 15600.95689400
-Hartree energ DENC = -21111.99146287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.91169247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00532440
eigenvalues EBANDS = -1105.54678328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.17496810 eV
energy without entropy = 1454.18029250 energy(sigma->0) = 1454.17674290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218510E+04 (-0.1143297E+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 = 15600.95689400
-Hartree energ DENC = -21111.99146287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.91169247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06184985
eigenvalues EBANDS = -2324.12408685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.66483879 eV
energy without entropy = 235.60298894 energy(sigma->0) = 235.64422217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5972089E+03 (-0.5937980E+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 = 15600.95689400
-Hartree energ DENC = -21111.99146287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.91169247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02223086
eigenvalues EBANDS = -2921.29336482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.54405817 eV
energy without entropy = -361.56628903 energy(sigma->0) = -361.55146846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7097697E+02 (-0.7068992E+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 = 15600.95689400
-Hartree energ DENC = -21111.99146287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.91169247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03530227
eigenvalues EBANDS = -2992.28340935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.52103129 eV
energy without entropy = -432.55633356 energy(sigma->0) = -432.53279871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1582092E+01 (-0.1579229E+01)
number of electron 183.9999904 magnetization
augmentation part 8.2771652 magnetization
Broyden mixing:
rms(total) = 0.42762E+01 rms(broyden)= 0.42738E+01
rms(prec ) = 0.44356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21111.99146287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.91169247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03575417
eigenvalues EBANDS = -2993.86595346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.10312350 eV
energy without entropy = -434.13887767 energy(sigma->0) = -434.11504156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583997E+02 (-0.1478947E+02)
number of electron 183.9999930 magnetization
augmentation part 6.3805647 magnetization
Broyden mixing:
rms(total) = 0.20882E+01 rms(broyden)= 0.20875E+01
rms(prec ) = 0.21263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21540.01485912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.09249857
PAW double counting = 10169.09151886 -10023.61007131
entropy T*S EENTRO = 0.03860694
eigenvalues EBANDS = -2540.05944609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26315255 eV
energy without entropy = -388.30175949 energy(sigma->0) = -388.27602153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461924E+01 (-0.1304202E+01)
number of electron 183.9999934 magnetization
augmentation part 6.0946027 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
1.2915 1.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21683.28714087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.23634759
PAW double counting = 15137.02945208 -14992.27683058
entropy T*S EENTRO = 0.02307243
eigenvalues EBANDS = -2400.72472864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.80122838 eV
energy without entropy = -384.82430082 energy(sigma->0) = -384.80891919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1462700E+01 (-0.1939402E+00)
number of electron 183.9999933 magnetization
augmentation part 6.1869543 magnetization
Broyden mixing:
rms(total) = 0.43269E+00 rms(broyden)= 0.43261E+00
rms(prec ) = 0.45272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.2441 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21758.33635826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.22352309
PAW double counting = 17416.34487819 -17271.81503245
entropy T*S EENTRO = 0.05462167
eigenvalues EBANDS = -2328.00876068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33852884 eV
energy without entropy = -383.39315052 energy(sigma->0) = -383.35673607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5170783E+00 (-0.1558940E+00)
number of electron 183.9999933 magnetization
augmentation part 6.1645061 magnetization
Broyden mixing:
rms(total) = 0.11572E+00 rms(broyden)= 0.11555E+00
rms(prec ) = 0.13562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.3346 1.0700 1.0700 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21840.72459823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20021066
PAW double counting = 19062.32000485 -18918.08562340
entropy T*S EENTRO = 0.02664762
eigenvalues EBANDS = -2248.75669165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82145054 eV
energy without entropy = -382.84809816 energy(sigma->0) = -382.83033308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7446003E-01 (-0.1661034E-01)
number of electron 183.9999933 magnetization
augmentation part 6.1523343 magnetization
Broyden mixing:
rms(total) = 0.93096E-01 rms(broyden)= 0.93031E-01
rms(prec ) = 0.10923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
2.2927 1.1712 0.8710 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21862.11362834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85751635
PAW double counting = 19207.73708736 -19063.49571155
entropy T*S EENTRO = 0.03037868
eigenvalues EBANDS = -2227.96123261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74699051 eV
energy without entropy = -382.77736919 energy(sigma->0) = -382.75711674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2193543E-01 (-0.1591952E-01)
number of electron 183.9999933 magnetization
augmentation part 6.1480588 magnetization
Broyden mixing:
rms(total) = 0.89039E-01 rms(broyden)= 0.88872E-01
rms(prec ) = 0.10555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.2279 1.4135 1.0948 1.0948 0.8813 0.3707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21871.95773976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99320953
PAW double counting = 19185.44526136 -19041.16042817
entropy T*S EENTRO = 0.03983625
eigenvalues EBANDS = -2218.28379388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72505507 eV
energy without entropy = -382.76489132 energy(sigma->0) = -382.73833382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3455628E-01 (-0.1286041E-01)
number of electron 183.9999933 magnetization
augmentation part 6.1504017 magnetization
Broyden mixing:
rms(total) = 0.51764E-01 rms(broyden)= 0.51550E-01
rms(prec ) = 0.65382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.0889 2.0889 1.0662 1.0662 0.9034 0.9034 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21885.97801442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20742096
PAW double counting = 19171.40823101 -19027.07298344
entropy T*S EENTRO = 0.04697198
eigenvalues EBANDS = -2204.50072449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69049879 eV
energy without entropy = -382.73747077 energy(sigma->0) = -382.70615612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1551452E-01 (-0.1788124E-02)
number of electron 183.9999933 magnetization
augmentation part 6.1466947 magnetization
Broyden mixing:
rms(total) = 0.46394E-01 rms(broyden)= 0.46343E-01
rms(prec ) = 0.57275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
2.2587 2.2587 0.9854 0.9854 1.0859 1.0859 0.7424 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21901.49374036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48192855
PAW double counting = 19168.57729884 -19024.21140332
entropy T*S EENTRO = 0.04878248
eigenvalues EBANDS = -2189.27645006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67498427 eV
energy without entropy = -382.72376675 energy(sigma->0) = -382.69124510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1713214E-02 (-0.3312606E-02)
number of electron 183.9999933 magnetization
augmentation part 6.1455499 magnetization
Broyden mixing:
rms(total) = 0.45120E-01 rms(broyden)= 0.44993E-01
rms(prec ) = 0.56058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.5719 2.5719 0.9597 0.9597 1.1492 1.1492 0.9594 0.4718 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21911.70037671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62338816
PAW double counting = 19154.43406732 -19010.05039033
entropy T*S EENTRO = 0.05192904
eigenvalues EBANDS = -2179.23048813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67327106 eV
energy without entropy = -382.72520009 energy(sigma->0) = -382.69058074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4113002E-02 (-0.2336899E-02)
number of electron 183.9999933 magnetization
augmentation part 6.1434395 magnetization
Broyden mixing:
rms(total) = 0.36171E-01 rms(broyden)= 0.36003E-01
rms(prec ) = 0.42813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.6809 2.6809 0.9727 0.9727 1.1382 1.1382 0.9475 0.6544 0.3074 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21924.25330161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79859699
PAW double counting = 19146.21283461 -19001.80777694
entropy T*S EENTRO = 0.04971882
eigenvalues EBANDS = -2166.86782954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66915805 eV
energy without entropy = -382.71887688 energy(sigma->0) = -382.68573100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9764452E-03 (-0.6320498E-03)
number of electron 183.9999933 magnetization
augmentation part 6.1433828 magnetization
Broyden mixing:
rms(total) = 0.27189E-01 rms(broyden)= 0.27164E-01
rms(prec ) = 0.33042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
3.0343 2.5827 1.2030 1.2030 0.9790 0.9790 0.9537 0.9537 0.4337 0.4337
0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21929.31268828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85962944
PAW double counting = 19141.54444444 -18997.13208480
entropy T*S EENTRO = 0.05053650
eigenvalues EBANDS = -2161.87857139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67013450 eV
energy without entropy = -382.72067100 energy(sigma->0) = -382.68698000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7833507E-02 (-0.1045875E-02)
number of electron 183.9999933 magnetization
augmentation part 6.1430631 magnetization
Broyden mixing:
rms(total) = 0.17184E-01 rms(broyden)= 0.17085E-01
rms(prec ) = 0.21462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
3.7204 2.5145 1.4395 1.0142 1.0142 1.1817 1.1817 0.8726 0.8726 0.3161
0.3948 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21937.91583719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93625089
PAW double counting = 19129.52053342 -18985.10154718
entropy T*S EENTRO = 0.05063513
eigenvalues EBANDS = -2153.36660268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67796801 eV
energy without entropy = -382.72860314 energy(sigma->0) = -382.69484639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7146369E-02 (-0.2833835E-03)
number of electron 183.9999934 magnetization
augmentation part 6.1422490 magnetization
Broyden mixing:
rms(total) = 0.10743E-01 rms(broyden)= 0.10731E-01
rms(prec ) = 0.13455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
3.8229 2.4685 1.3679 1.3679 1.0386 1.0386 1.1477 0.9325 0.8818 0.8818
0.3162 0.3960 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21945.23951836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99305990
PAW double counting = 19116.69323824 -18972.26839637
entropy T*S EENTRO = 0.04999268
eigenvalues EBANDS = -2146.11209007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68511438 eV
energy without entropy = -382.73510706 energy(sigma->0) = -382.70177860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7051435E-02 (-0.1592890E-03)
number of electron 183.9999933 magnetization
augmentation part 6.1425819 magnetization
Broyden mixing:
rms(total) = 0.58390E-02 rms(broyden)= 0.58247E-02
rms(prec ) = 0.83858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
4.4610 2.4284 2.1626 1.1893 1.1893 0.9369 0.9369 1.0615 1.0615 0.9966
0.7856 0.3162 0.3978 0.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21948.06129744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00533765
PAW double counting = 19118.56521213 -18974.14057980
entropy T*S EENTRO = 0.05036492
eigenvalues EBANDS = -2143.30980287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69216581 eV
energy without entropy = -382.74253073 energy(sigma->0) = -382.70895412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8650942E-02 (-0.6151064E-04)
number of electron 183.9999933 magnetization
augmentation part 6.1423112 magnetization
Broyden mixing:
rms(total) = 0.35720E-02 rms(broyden)= 0.35709E-02
rms(prec ) = 0.50999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
5.8154 2.6724 2.4130 1.2735 1.2735 1.1939 1.0106 1.0106 0.9432 0.9432
0.8761 0.8761 0.3162 0.3980 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21952.40518280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.01978759
PAW double counting = 19117.82467383 -18973.39886782
entropy T*S EENTRO = 0.05032280
eigenvalues EBANDS = -2138.99014997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70081675 eV
energy without entropy = -382.75113956 energy(sigma->0) = -382.71759102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6504554E-02 (-0.5729109E-04)
number of electron 183.9999933 magnetization
augmentation part 6.1421457 magnetization
Broyden mixing:
rms(total) = 0.28277E-02 rms(broyden)= 0.28257E-02
rms(prec ) = 0.35900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
6.5599 2.8820 2.3670 1.5060 1.5060 1.2880 0.9587 0.9587 1.0614 1.0614
0.8841 0.8841 0.8071 0.3162 0.3979 0.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21955.14825368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.02490919
PAW double counting = 19117.40350241 -18972.97637060
entropy T*S EENTRO = 0.05042163
eigenvalues EBANDS = -2136.26012986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70732131 eV
energy without entropy = -382.75774294 energy(sigma->0) = -382.72412852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4967419E-02 (-0.4498473E-04)
number of electron 183.9999933 magnetization
augmentation part 6.1422894 magnetization
Broyden mixing:
rms(total) = 0.57306E-02 rms(broyden)= 0.57202E-02
rms(prec ) = 0.64731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
6.6683 2.9555 2.4860 1.7155 1.7155 1.0059 1.0059 1.0867 1.0867 1.0838
0.8919 0.8919 0.7815 0.7815 0.3162 0.3981 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21955.97316688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.01801251
PAW double counting = 19118.49814232 -18974.07081204
entropy T*S EENTRO = 0.05054288
eigenvalues EBANDS = -2135.43360712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71228873 eV
energy without entropy = -382.76283160 energy(sigma->0) = -382.72913635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2468324E-02 (-0.1616538E-04)
number of electron 183.9999933 magnetization
augmentation part 6.1419820 magnetization
Broyden mixing:
rms(total) = 0.24185E-02 rms(broyden)= 0.24141E-02
rms(prec ) = 0.27672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
7.5905 3.7845 2.4007 2.4007 1.3085 1.3085 1.1638 1.1638 0.9326 0.9326
1.0046 1.0046 0.9110 0.8207 0.8207 0.3162 0.3981 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.30654283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.01674818
PAW double counting = 19121.61028349 -18977.18358200
entropy T*S EENTRO = 0.05038391
eigenvalues EBANDS = -2135.10064740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71475705 eV
energy without entropy = -382.76514096 energy(sigma->0) = -382.73155169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2098832E-02 (-0.1780532E-04)
number of electron 183.9999933 magnetization
augmentation part 6.1419201 magnetization
Broyden mixing:
rms(total) = 0.25425E-02 rms(broyden)= 0.25284E-02
rms(prec ) = 0.28176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
7.6498 4.0052 2.4096 2.4096 1.3814 1.3814 1.1300 1.1300 1.0452 1.0452
0.9321 0.9321 0.9188 0.7879 0.7879 0.7898 0.3162 0.3981 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.54396402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.01035191
PAW double counting = 19122.41561743 -18977.98849981
entropy T*S EENTRO = 0.05028683
eigenvalues EBANDS = -2134.85924783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71685588 eV
energy without entropy = -382.76714271 energy(sigma->0) = -382.73361816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4211262E-03 (-0.2539409E-05)
number of electron 183.9999933 magnetization
augmentation part 6.1419566 magnetization
Broyden mixing:
rms(total) = 0.13704E-02 rms(broyden)= 0.13698E-02
rms(prec ) = 0.15315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
7.7051 4.1629 2.3567 2.3567 1.6630 1.6630 1.0849 1.0849 1.1990 1.1990
0.9539 0.9539 0.8707 0.8707 0.8591 0.8591 0.8289 0.3162 0.3981 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.57142063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00974176
PAW double counting = 19122.62516388 -18978.19799713
entropy T*S EENTRO = 0.05035112
eigenvalues EBANDS = -2134.83171561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71727701 eV
energy without entropy = -382.76762813 energy(sigma->0) = -382.73406072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5194362E-03 (-0.2214544E-05)
number of electron 183.9999933 magnetization
augmentation part 6.1420113 magnetization
Broyden mixing:
rms(total) = 0.43841E-03 rms(broyden)= 0.43484E-03
rms(prec ) = 0.54995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
8.1469 4.8527 2.5763 2.5763 1.6965 1.6965 1.0785 1.0785 0.9671 0.9671
1.1756 1.1756 1.1246 0.8623 0.8623 0.8579 0.8579 0.8057 0.3162 0.3981
0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.60136238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00857896
PAW double counting = 19122.32363513 -18977.89641681
entropy T*S EENTRO = 0.05036659
eigenvalues EBANDS = -2134.80119753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71779644 eV
energy without entropy = -382.76816303 energy(sigma->0) = -382.73458531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3670897E-03 (-0.1315972E-05)
number of electron 183.9999933 magnetization
augmentation part 6.1420056 magnetization
Broyden mixing:
rms(total) = 0.37606E-03 rms(broyden)= 0.37525E-03
rms(prec ) = 0.43399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
8.1812 5.0003 2.5808 2.5808 1.9534 1.9534 1.1328 1.1328 0.9721 0.9721
1.0432 1.0432 1.0699 0.9994 0.9994 0.8644 0.8644 0.9275 0.7795 0.3981
0.3981 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.62766849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00823825
PAW double counting = 19122.69951660 -18978.27236809
entropy T*S EENTRO = 0.05036160
eigenvalues EBANDS = -2134.77484300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71816353 eV
energy without entropy = -382.76852513 energy(sigma->0) = -382.73495073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1346721E-03 (-0.3712079E-06)
number of electron 183.9999933 magnetization
augmentation part 6.1419800 magnetization
Broyden mixing:
rms(total) = 0.24025E-03 rms(broyden)= 0.24009E-03
rms(prec ) = 0.28240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
8.3415 5.6306 2.9206 2.6232 1.9560 1.9560 1.1225 1.1225 1.2394 1.2394
0.9570 0.9570 1.1666 1.1666 1.1137 0.8512 0.8512 0.8527 0.8527 0.8277
0.3981 0.3981 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.65301796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00857230
PAW double counting = 19122.66741162 -18978.24036855
entropy T*S EENTRO = 0.05036480
eigenvalues EBANDS = -2134.74986002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71829821 eV
energy without entropy = -382.76866301 energy(sigma->0) = -382.73508647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9808577E-04 (-0.3711624E-06)
number of electron 183.9999933 magnetization
augmentation part 6.1419704 magnetization
Broyden mixing:
rms(total) = 0.15983E-03 rms(broyden)= 0.15964E-03
rms(prec ) = 0.18359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
8.4889 5.7168 3.1367 2.5505 1.9419 1.9419 1.6097 1.1562 1.1562 1.2259
1.2259 0.9588 0.9588 1.0615 1.0615 0.8899 0.8899 0.8695 0.8695 0.8981
0.7979 0.3981 0.3981 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.66156334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00842488
PAW double counting = 19122.49980039 -18978.07278818
entropy T*S EENTRO = 0.05036531
eigenvalues EBANDS = -2134.74123495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71839629 eV
energy without entropy = -382.76876160 energy(sigma->0) = -382.73518473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2827690E-04 (-0.1414834E-06)
number of electron 183.9999933 magnetization
augmentation part 6.1419810 magnetization
Broyden mixing:
rms(total) = 0.26638E-03 rms(broyden)= 0.26594E-03
rms(prec ) = 0.29876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
8.5134 5.9485 3.2528 2.8155 2.0613 2.0613 1.6398 1.2502 1.2502 1.3012
1.3012 1.0936 1.0936 0.9620 0.9620 0.9655 0.9655 0.8591 0.8591 0.9238
0.9238 0.8088 0.3981 0.3981 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.67352803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00841204
PAW double counting = 19122.30475518 -18977.87770141
entropy T*S EENTRO = 0.05036913
eigenvalues EBANDS = -2134.72933108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71842457 eV
energy without entropy = -382.76879370 energy(sigma->0) = -382.73521428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3253550E-04 (-0.1181235E-06)
number of electron 183.9999933 magnetization
augmentation part 6.1419765 magnetization
Broyden mixing:
rms(total) = 0.15272E-03 rms(broyden)= 0.15261E-03
rms(prec ) = 0.16950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
8.6099 6.3393 3.8099 2.6622 2.4912 1.6665 1.6665 1.4475 1.3453 1.3453
1.1485 1.1485 0.9605 0.9605 0.3162 0.3981 0.3981 1.0302 1.0302 1.0299
1.0299 0.8649 0.8649 0.8776 0.8776 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.68230208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00844952
PAW double counting = 19122.11913509 -18977.69209355
entropy T*S EENTRO = 0.05036525
eigenvalues EBANDS = -2134.72061094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71845710 eV
energy without entropy = -382.76882235 energy(sigma->0) = -382.73524552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9294912E-05 (-0.4927551E-07)
number of electron 183.9999933 magnetization
augmentation part 6.1419765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15600.95689400
-Hartree energ DENC = -21956.68541506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00846397
PAW double counting = 19122.11801593 -18977.69096955
entropy T*S EENTRO = 0.05036488
eigenvalues EBANDS = -2134.71752617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71846640 eV
energy without entropy = -382.76883128 energy(sigma->0) = -382.73525469
--------------------------------------------------------------------------------------------------------
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 -57.5373 2 -57.3781 3 -57.9358 4 -57.6173 5 -57.5204
6 -58.0452 7 -93.0083 8 -93.4831 9 -92.9693 10 -92.7159
11 -92.7176 12 -93.1824 13 -93.6111 14 -93.1746 15 -92.8190
16 -92.7724 17 -79.3122 18 -79.6266 19 -80.3945 20 -80.2113
21 -79.7194 22 -79.9223 23 -80.5376 24 -80.3083 25 -71.9542
26 -72.1787 27 -72.1149 28 -71.9425 29 -72.1579 30 -72.3000
31 -41.6553 32 -41.5608 33 -43.3612 34 -41.1742 35 -41.1314
36 -41.2352 37 -41.7344 38 -41.7690 39 -41.7018 40 -44.7207
41 -44.6604 42 -39.6426 43 -39.6720 44 -39.8761 45 -39.7929
46 -39.6649 47 -39.7777 48 -42.8880 49 -42.9097 50 -42.6875
51 -42.7980 52 -41.8279 53 -41.7902 54 -43.6693 55 -41.6069
56 -41.6827 57 -41.6555 58 -41.8314 59 -41.8598 60 -41.8037
61 -44.8502 62 -44.7559 63 -39.9544 64 -39.8700 65 -39.8455
66 -39.8168 67 -39.7493 68 -39.7975 69 -42.9096 70 -42.9091
71 -43.0240 72 -43.0404
E-fermi : -5.1780 XC(G=0): -1.0154 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0936 2.00000
2 -24.9722 2.00000
3 -24.5463 2.00000
4 -24.4160 2.00000
5 -24.3149 2.00000
6 -23.9968 2.00000
7 -23.7971 2.00000
8 -23.4643 2.00000
9 -20.6026 2.00000
10 -20.5110 2.00000
11 -20.3232 2.00000
12 -20.3206 2.00000
13 -19.5777 2.00000
14 -19.5580 2.00000
15 -17.4245 2.00000
16 -17.1896 2.00000
17 -16.9911 2.00000
18 -16.6568 2.00000
19 -16.5664 2.00000
20 -16.2299 2.00000
21 -13.7887 2.00000
22 -13.5543 2.00000
23 -13.4382 2.00000
24 -13.1871 2.00000
25 -12.8286 2.00000
26 -12.7678 2.00000
27 -12.6038 2.00000
28 -12.4766 2.00000
29 -12.3255 2.00000
30 -12.0857 2.00000
31 -11.7756 2.00000
32 -11.5503 2.00000
33 -11.4382 2.00000
34 -11.3150 2.00000
35 -11.3051 2.00000
36 -10.8876 2.00000
37 -10.6233 2.00000
38 -10.5350 2.00000
39 -10.3239 2.00000
40 -10.1761 2.00000
41 -10.1452 2.00000
42 -9.9001 2.00000
43 -9.8856 2.00000
44 -9.7579 2.00000
45 -9.7490 2.00000
46 -9.7175 2.00000
47 -9.6182 2.00000
48 -9.5360 2.00000
49 -9.4898 2.00000
50 -9.4168 2.00000
51 -9.3653 2.00000
52 -9.2689 2.00000
53 -9.1432 2.00000
54 -9.0554 2.00000
55 -9.0417 2.00000
56 -8.8944 2.00000
57 -8.8832 2.00000
58 -8.7089 2.00000
59 -8.6342 2.00000
60 -8.5966 2.00000
61 -8.5432 2.00000
62 -8.4309 2.00000
63 -8.2192 2.00000
64 -8.1807 2.00000
65 -8.1465 2.00000
66 -8.0173 2.00000
67 -7.9043 2.00000
68 -7.8724 2.00000
69 -7.8173 2.00000
70 -7.7514 2.00000
71 -7.5745 2.00000
72 -7.5059 2.00000
73 -7.4483 2.00000
74 -7.3258 2.00000
75 -7.2619 2.00000
76 -7.1423 2.00000
77 -7.0259 2.00000
78 -6.9777 2.00000
79 -6.9491 2.00000
80 -6.8675 2.00000
81 -6.8045 2.00000
82 -6.7348 2.00000
83 -6.6608 2.00000
84 -6.4878 2.00000
85 -6.1759 2.00000
86 -6.0738 2.00000
87 -5.8756 2.00001
88 -5.8051 2.00009
89 -5.3976 2.06504
90 -5.3746 2.04648
91 -5.3439 1.99441
92 -5.3110 1.89397
93 -0.8405 -0.00000
94 -0.7360 -0.00000
95 -0.4258 -0.00000
96 -0.2703 -0.00000
97 -0.1845 -0.00000
98 -0.1102 -0.00000
99 -0.0180 -0.00000
100 0.0180 -0.00000
101 0.1765 0.00000
102 0.2286 0.00000
103 0.2657 0.00000
104 0.3491 0.00000
105 0.3800 0.00000
106 0.4268 0.00000
107 0.5163 0.00000
108 0.5700 0.00000
109 0.5938 0.00000
110 0.6198 0.00000
111 0.6736 0.00000
112 0.6797 0.00000
113 0.7072 0.00000
114 0.7312 0.00000
115 0.7717 0.00000
116 0.8057 0.00000
117 0.8079 0.00000
118 0.8439 0.00000
119 0.8511 0.00000
120 0.8922 0.00000
121 0.9062 0.00000
122 0.9440 0.00000
123 0.9857 0.00000
124 1.0517 0.00000
125 1.0750 0.00000
126 1.0862 0.00000
127 1.1244 0.00000
128 1.1389 0.00000
129 1.1736 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.430
-0.004 -0.006 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.239 -3.065 0.100 0.203 -0.037 0.015 0.032 -0.006
-3.065 1.325 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -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 4762.26562 4850.67773 5988.00077 731.49039 -489.31633 1157.91040
Hartree 6703.73339 6980.12726 8272.82319 644.13651 -415.13549 1122.14214
E(xc) -724.37569 -724.90707 -724.75366 0.24604 -0.31743 0.05482
Local -13453.24401-13820.66054-16233.44463 -1371.00238 882.72534 -2283.40750
n-local -65.21574 -61.81541 -62.78640 -1.42030 -0.18117 -2.81536
augment 10.75886 10.08460 9.97080 -0.26749 1.42145 0.03493
Kinetic 2750.13352 2743.83165 2728.70812 -1.32933 21.79629 7.83156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1813047 -9.8990241 -8.7190610 1.8534478 0.9926681 1.7510060
in kB -0.5663349 -1.7622213 -1.5521646 0.3299502 0.1767145 0.3117136
external PRESSURE = -1.2935736 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.295E+02 0.103E+03 -.118E+01 0.137E+01 0.330E+01 0.105E-03 -.409E-04 0.819E-04
0.656E+02 0.184E+03 0.286E+02 -.653E+02 -.181E+03 -.283E+02 -.308E+00 -.306E+01 -.268E+00 0.156E-03 0.928E-05 0.348E-04
0.160E+03 0.112E+03 0.250E+02 -.159E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.250E+00 0.884E-04 0.313E-04 0.179E-04
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0.427E+02 -.894E+02 -.123E+03 -.389E+02 0.905E+02 0.123E+03 -.447E+01 -.137E+01 0.598E-01 -.272E-03 -.220E-04 -.135E-03
0.488E+02 -.157E+03 -.624E+02 -.466E+02 0.155E+03 0.611E+02 -.215E+01 0.162E+01 0.123E+01 -.450E-04 -.236E-03 0.790E-04
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0.945E+02 -.560E+02 -.104E+03 -.101E+03 0.533E+02 0.122E+03 0.667E+01 0.275E+01 -.177E+02 0.332E-03 -.636E-04 0.137E-03
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0.111E+02 -.738E+02 -.428E+02 -.995E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.227E-04 -.292E-04 0.266E-04
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0.659E+02 -.601E+02 0.935E+02 -.705E+02 0.641E+02 -.992E+02 0.458E+01 -.400E+01 0.567E+01 0.209E-05 -.624E-05 -.482E-04
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-.126E+02 0.450E+02 -.347E+02 0.151E+02 -.464E+02 0.359E+02 -.246E+01 0.145E+01 -.123E+01 -.361E-04 0.613E-04 -.456E-04
0.885E+02 -.190E+02 -.273E+02 -.952E+02 0.212E+02 0.262E+02 0.676E+01 -.224E+01 0.112E+01 0.141E-03 -.373E-04 0.153E-04
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-.393E+02 -.632E+02 0.774E+02 0.422E+02 0.699E+02 -.803E+02 -.303E+01 -.671E+01 0.295E+01 -.503E-04 -.477E-04 -.215E-04
0.137E+02 -.565E+01 -.864E+02 -.140E+02 0.464E+01 0.921E+02 0.796E+00 0.137E+01 -.528E+01 -.477E-04 0.333E-04 -.508E-04
0.247E+02 0.289E+02 -.230E+01 -.275E+02 -.335E+02 -.363E-01 0.242E+01 0.443E+01 0.223E+01 -.945E-04 0.735E-04 -.375E-04
0.397E+02 -.702E+02 -.903E+01 -.423E+02 0.745E+02 0.788E+01 0.271E+01 -.440E+01 0.131E+01 -.422E-04 -.754E-04 -.139E-04
0.102E+02 -.831E+02 0.142E+02 -.103E+02 0.880E+02 -.163E+02 0.174E+00 -.493E+01 0.213E+01 -.185E-04 0.229E-05 -.574E-05
0.298E+01 -.371E+02 -.737E+02 -.275E+01 0.377E+02 0.790E+02 -.225E+00 -.559E+00 -.532E+01 -.116E-04 -.329E-04 0.112E-03
0.610E+02 -.176E+02 0.187E-02 -.658E+02 0.153E+02 -.110E+01 0.475E+01 0.232E+01 0.110E+01 -.789E-04 -.790E-04 -.742E-06
-.368E+02 -.899E+02 0.873E+02 0.388E+02 0.961E+02 -.923E+02 -.204E+01 -.628E+01 0.503E+01 -.110E-04 -.806E-05 -.648E-04
-.388E+02 -.910E+02 -.711E+02 0.392E+02 0.970E+02 0.768E+02 -.345E+00 -.605E+01 -.570E+01 -.246E-04 0.225E-04 0.883E-04
-.497E+02 0.157E+02 0.524E+02 0.504E+02 -.159E+02 -.554E+02 -.724E+00 0.157E+00 0.298E+01 0.184E-04 0.506E-04 -.220E-04
-.744E+02 0.263E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.244E+01 0.840E+00 -.171E+01 0.336E-04 0.215E-04 -.251E-04
0.351E+02 0.483E+02 0.189E+01 -.377E+02 -.497E+02 -.908E+00 0.263E+01 0.133E+01 -.981E+00 -.901E-04 0.212E-04 -.400E-05
0.427E+01 0.376E+01 0.555E+02 -.481E+01 -.199E+01 -.580E+02 0.544E+00 -.178E+01 0.248E+01 -.636E-04 0.647E-04 -.170E-04
0.292E+02 0.366E+00 -.334E+02 -.316E+02 0.167E+01 0.337E+02 0.233E+01 -.202E+01 -.223E+00 -.867E-04 0.528E-04 -.360E-04
0.153E+02 0.606E+02 -.262E+02 -.164E+02 -.635E+02 0.266E+02 0.110E+01 0.286E+01 -.399E+00 -.546E-04 -.136E-04 -.263E-04
-.315E+02 -.571E+02 -.572E+02 0.327E+02 0.639E+02 0.589E+02 -.129E+01 -.685E+01 -.169E+01 0.561E-05 0.149E-03 0.211E-04
-.783E+02 0.583E+02 -.461E+02 0.840E+02 -.624E+02 0.476E+02 -.565E+01 0.414E+01 -.151E+01 0.961E-04 -.520E-04 0.758E-05
-.720E+02 0.126E+02 0.656E+02 0.772E+02 -.111E+02 -.704E+02 -.515E+01 -.154E+01 0.478E+01 0.513E-04 0.432E-04 -.350E-04
-.367E+02 0.846E+02 -.325E+02 0.386E+02 -.900E+02 0.369E+02 -.195E+01 0.540E+01 -.432E+01 0.106E-04 -.267E-04 0.488E-04
-----------------------------------------------------------------------------------------------
0.331E+02 -.539E+02 -.327E+02 -.711E-13 0.227E-12 -.448E-12 -.331E+02 0.538E+02 0.327E+02 -.156E-02 0.715E-03 -.906E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71188 10.50601 5.10057 0.003593 -0.004336 -0.004685
8.27165 7.90263 4.36819 0.000266 -0.000725 0.003764
4.36513 9.08109 3.61948 0.002317 0.000328 -0.001323
19.12071 12.81927 7.08670 0.458928 0.213675 0.044568
16.38285 11.72425 7.24311 -0.675322 -0.353459 -0.026967
17.59564 15.55235 7.08702 0.010609 -0.027392 -0.000224
8.33129 9.76703 4.47437 -0.008665 0.005038 -0.004716
5.31168 10.67543 3.88569 0.009201 -0.002604 0.007543
11.07436 10.75056 5.61123 -0.095401 0.100060 -0.031857
13.67365 9.40893 5.57346 0.320608 0.702046 -0.063773
11.50070 8.40565 7.48544 -0.094354 -0.149565 0.094953
17.98253 11.55263 6.38959 0.262586 0.111334 0.097312
19.02564 14.54334 6.41636 0.036668 0.117480 -0.059547
18.81833 8.47901 6.31628 0.043453 -0.070223 -0.002873
16.87419 6.44984 5.26110 -0.033563 0.066622 0.004634
16.71799 7.36992 8.18513 0.092463 -0.023725 0.114864
8.70789 10.42753 3.00622 -0.006646 -0.012076 -0.009033
9.52822 10.17443 5.53880 -0.075091 0.007495 0.004492
6.04669 11.19444 2.47244 -0.000350 0.010194 0.000539
4.25081 11.89702 4.28989 -0.005472 0.002093 0.003469
17.82130 11.70174 4.74289 -0.007426 0.088727 0.209436
18.50103 10.03718 6.73105 0.178139 -0.106448 -0.009478
18.89458 14.32647 4.75819 0.014795 -0.004120 0.006868
20.45022 15.37264 6.65102 0.037564 0.048512 -0.014152
12.09625 9.48483 6.25028 -0.293873 -0.134925 -0.073172
10.63158 9.16483 8.76124 -0.041671 0.025326 0.067345
14.13443 11.10096 5.51311 0.344526 -0.130242 0.201085
17.45945 7.43817 6.59092 -0.023465 -0.017831 -0.057765
17.77899 7.74591 9.48722 0.037437 -0.005361 0.003748
17.92237 5.19905 4.70030 0.006170 -0.017603 -0.009960
6.36426 9.93342 5.97779 -0.001731 0.001897 -0.001431
6.94784 11.52239 5.46337 -0.000005 0.001972 -0.003731
7.94228 10.83009 2.54520 -0.001633 0.000345 -0.003172
8.11697 7.44270 5.35571 -0.002814 -0.003781 0.004428
9.22315 7.52157 3.96701 -0.000878 -0.001569 -0.000190
7.46831 7.56030 3.69801 0.000785 0.004523 -0.000084
3.56966 9.20511 2.86872 -0.000880 0.000795 -0.001121
3.89938 8.72634 4.55259 -0.000832 0.004927 -0.003775
5.03758 8.28507 3.26551 -0.004207 -0.003091 -0.001143
5.49139 11.65439 1.82346 -0.006303 0.005160 -0.001878
3.39953 11.65046 4.68136 -0.004773 -0.010536 0.005746
11.56179 11.14879 4.26624 -0.056290 -0.031351 -0.042336
11.04108 11.92529 6.52980 0.016443 0.000403 0.013159
14.46455 8.43667 6.40114 -0.030474 0.141502 -0.126368
13.81353 9.08719 4.15034 -0.147671 -0.476882 -0.467335
10.56022 7.42322 6.87898 -0.030553 -0.053374 0.019655
12.68995 7.72231 8.06939 -0.004091 0.001772 -0.006805
9.68280 9.49272 8.59817 -0.018611 -0.001947 -0.002357
11.11058 9.77130 9.42232 0.005695 0.009394 0.018164
15.01165 11.33470 5.03067 -0.327870 -0.154408 -0.422472
14.28186 11.52056 6.43396 -0.547922 0.020819 -0.043899
18.96824 12.83909 8.17928 0.045328 -0.021782 -0.035470
20.13175 12.44107 6.90250 0.425599 0.111958 0.036776
18.20356 12.54230 4.40224 -0.104920 -0.066325 0.019318
16.24975 11.47459 8.29602 0.506293 0.359808 0.427531
15.90011 10.86148 6.78101 -0.384340 -0.140741 -0.108672
15.81596 12.62911 6.96939 0.124739 -0.070929 0.161532
17.57261 16.56147 6.64599 0.013229 -0.022147 0.001328
17.65674 15.66305 8.18129 0.002975 0.001492 -0.003770
16.63295 15.07012 6.85968 0.001262 0.003694 0.000785
19.13410 15.07604 4.18988 -0.008164 -0.015450 0.001528
20.46139 16.07245 7.32074 0.001975 0.023628 0.006720
19.16401 8.38060 4.86471 -0.001221 0.000525 0.003750
19.99380 8.07488 7.13881 0.015219 -0.001196 0.003514
15.61917 5.81313 5.75351 0.009918 -0.005814 0.002060
16.62637 7.31106 4.06858 0.005836 -0.014106 0.022262
15.60999 8.35868 8.29301 0.009569 0.016779 0.057911
16.20136 5.98220 8.36259 -0.001928 -0.006087 -0.010227
17.97134 8.71865 9.71566 -0.004593 -0.040882 -0.005918
18.58852 7.16358 9.68951 -0.010268 0.021032 0.004298
18.66044 5.42103 4.03706 0.012374 -0.001077 -0.016242
18.20780 4.44377 5.31866 0.007714 -0.027247 0.002844
-----------------------------------------------------------------------------------
total drift: -0.012138 -0.033195 -0.021349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7184663994 eV
energy without entropy= -382.7688312842 energy(sigma->0) = -382.73525469
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.675 1.513 0.014 2.201
5 0.678 1.534 0.018 2.230
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.679 0.961 0.267 1.906
10 0.685 0.997 0.239 1.920
11 0.680 0.988 0.240 1.908
12 0.668 0.989 0.356 2.013
13 0.672 0.961 0.319 1.952
14 0.674 0.967 0.275 1.916
15 0.679 0.980 0.236 1.895
16 0.680 0.981 0.237 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.943 0.010 4.197
22 1.234 2.983 0.005 4.221
23 1.241 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.210 0.006 3.191
26 0.963 2.238 0.014 3.215
27 0.983 2.199 0.016 3.198
28 0.975 2.196 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.155 0.001 0.000 0.155
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.163
54 0.147 0.006 0.000 0.153
55 0.162 0.002 0.000 0.165
56 0.164 0.003 0.000 0.167
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.15 55.86 3.06 92.07
total amount of memory used by VASP MPI-rank0 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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): 714.467
User time (sec): 639.091
System time (sec): 75.376
Elapsed time (sec): 715.789
Maximum memory used (kb): 1306984.
Average memory used (kb): N/A
Minor page faults: 369008
Major page faults: 0
Voluntary context switches: 12728