iterations/neb0_image09_iter18_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 02:00:20
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 0.341- 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 1.82 13 1.84
5 0.548 0.587 0.488- 56 1.09 57 1.10 55 1.10 12 1.87
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 0.260- 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 0.455 0.471 0.370- 45 1.49 44 1.52 27 1.74 25 1.74
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 1.66 4 1.82 5 1.87
13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.84 6 1.87
14 0.627 0.424 0.420- 64 1.49 63 1.49 22 1.64 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 0.545- 68 1.49 67 1.49 29 1.72 28 1.77
17 0.291 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 0.166- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.586 0.317- 54 0.98 12 1.66
22 0.617 0.501 0.448- 14 1.64 12 1.65
23 0.629 0.716 0.317- 61 0.97 13 1.67
24 0.681 0.769 0.443- 62 0.97 13 1.66
25 0.402 0.473 0.418- 11 1.74 10 1.74 9 1.75
26 0.355 0.458 0.585- 49 1.01 48 1.01 11 1.72
27 0.466 0.556 0.360- 51 1.01 50 1.06 10 1.74
28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.77
29 0.592 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 0.213 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 0.358- 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 0.386 0.557 0.285- 9 1.48
43 0.369 0.596 0.436- 9 1.49
44 0.482 0.423 0.426- 10 1.52
45 0.461 0.452 0.274- 10 1.49
46 0.352 0.371 0.459- 11 1.48
47 0.423 0.386 0.539- 11 1.49
48 0.323 0.475 0.574- 26 1.01
49 0.371 0.488 0.629- 26 1.01
50 0.498 0.566 0.334- 27 1.06
51 0.469 0.577 0.421- 27 1.01
52 0.632 0.642 0.544- 4 1.10
53 0.672 0.623 0.460- 4 1.09
54 0.606 0.627 0.293- 21 0.98
55 0.543 0.576 0.559- 5 1.10
56 0.537 0.541 0.458- 5 1.09
57 0.528 0.630 0.466- 5 1.10
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.279- 23 0.97
62 0.682 0.804 0.487- 24 0.97
63 0.638 0.419 0.324- 14 1.49
64 0.666 0.404 0.475- 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 0.645- 29 1.01
71 0.622 0.271 0.268- 30 1.02
72 0.606 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)
0.224142560 0.525230510 0.340670520
0.276143020 0.395068090 0.291912810
0.145917100 0.453971340 0.241957030
0.638609940 0.642090090 0.471876130
0.547944380 0.587321880 0.488292510
0.586141620 0.777589190 0.471775540
0.278131920 0.488328540 0.299023080
0.177499050 0.533663500 0.259716440
0.369354420 0.537876960 0.374470400
0.455242310 0.470992900 0.369655020
0.383433130 0.419628890 0.500451590
0.601498270 0.578736960 0.426174630
0.633902940 0.727621670 0.426775330
0.626950880 0.423729510 0.420416040
0.562078790 0.322650110 0.350095200
0.557068210 0.368415120 0.545483790
0.290625820 0.521169760 0.201002000
0.317832080 0.508749330 0.369938760
0.201973950 0.559775870 0.165520590
0.142087970 0.594710900 0.286734210
0.593191570 0.585635010 0.317232670
0.616727910 0.501400240 0.447871340
0.629481200 0.716312270 0.316504540
0.681304720 0.768921690 0.442642490
0.402425780 0.473473190 0.417624890
0.354713730 0.458283550 0.585022580
0.466188590 0.556039940 0.359953740
0.581543720 0.371951770 0.438571040
0.592459610 0.387327530 0.631753900
0.596983680 0.259953440 0.312581890
0.212560780 0.496598420 0.399150880
0.232031400 0.576061440 0.364854730
0.265165650 0.541427600 0.170307870
0.270978960 0.372022330 0.357708790
0.307849470 0.375960510 0.265180940
0.249363570 0.377958980 0.247234960
0.119397220 0.460201690 0.191903270
0.130389870 0.436269530 0.304176150
0.168321390 0.414159150 0.218378010
0.183434590 0.582671950 0.122243710
0.113723930 0.582373620 0.312825470
0.385593460 0.557234610 0.284961580
0.368513390 0.596098250 0.436004950
0.482386040 0.423016250 0.426234690
0.460568060 0.451759050 0.274042680
0.352368590 0.370891870 0.459439440
0.423431930 0.386026530 0.538534080
0.323158050 0.474511620 0.573884660
0.370736440 0.488483510 0.628871660
0.498325650 0.565532020 0.334066830
0.468504430 0.576782030 0.421397990
0.631926260 0.641869340 0.544145910
0.671922270 0.622718080 0.459633320
0.605969970 0.626714950 0.293113630
0.543465540 0.575574000 0.559192220
0.537028660 0.540901450 0.457751760
0.528294850 0.630391700 0.465817690
0.585363840 0.828086290 0.442363340
0.588140180 0.783238250 0.544734340
0.554012260 0.753631060 0.456659850
0.637363150 0.753805500 0.278646740
0.681628700 0.803799030 0.487392070
0.638372870 0.419127740 0.323637490
0.666085640 0.403864490 0.475296220
0.520263880 0.290718380 0.382898230
0.553804470 0.365587990 0.270761000
0.520089680 0.418049940 0.553116610
0.539615710 0.299115500 0.556850020
0.598603320 0.435827980 0.647056570
0.619221040 0.358333670 0.645432000
0.621611060 0.271135820 0.268351240
0.606492790 0.222151130 0.353853840
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)
0.22414256 0.52523051 0.34067052
0.27614302 0.39506809 0.29191281
0.14591710 0.45397134 0.24195703
0.63860994 0.64209009 0.47187613
0.54794438 0.58732188 0.48829251
0.58614162 0.77758919 0.47177554
0.27813192 0.48832854 0.29902308
0.17749905 0.53366350 0.25971644
0.36935442 0.53787696 0.37447040
0.45524231 0.47099290 0.36965502
0.38343313 0.41962889 0.50045159
0.60149827 0.57873696 0.42617463
0.63390294 0.72762167 0.42677533
0.62695088 0.42372951 0.42041604
0.56207879 0.32265011 0.35009520
0.55706821 0.36841512 0.54548379
0.29062582 0.52116976 0.20100200
0.31783208 0.50874933 0.36993876
0.20197395 0.55977587 0.16552059
0.14208797 0.59471090 0.28673421
0.59319157 0.58563501 0.31723267
0.61672791 0.50140024 0.44787134
0.62948120 0.71631227 0.31650454
0.68130472 0.76892169 0.44264249
0.40242578 0.47347319 0.41762489
0.35471373 0.45828355 0.58502258
0.46618859 0.55603994 0.35995374
0.58154372 0.37195177 0.43857104
0.59245961 0.38732753 0.63175390
0.59698368 0.25995344 0.31258189
0.21256078 0.49659842 0.39915088
0.23203140 0.57606144 0.36485473
0.26516565 0.54142760 0.17030787
0.27097896 0.37202233 0.35770879
0.30784947 0.37596051 0.26518094
0.24936357 0.37795898 0.24723496
0.11939722 0.46020169 0.19190327
0.13038987 0.43626953 0.30417615
0.16832139 0.41415915 0.21837801
0.18343459 0.58267195 0.12224371
0.11372393 0.58237362 0.31282547
0.38559346 0.55723461 0.28496158
0.36851339 0.59609825 0.43600495
0.48238604 0.42301625 0.42623469
0.46056806 0.45175905 0.27404268
0.35236859 0.37089187 0.45943944
0.42343193 0.38602653 0.53853408
0.32315805 0.47451162 0.57388466
0.37073644 0.48848351 0.62887166
0.49832565 0.56553202 0.33406683
0.46850443 0.57678203 0.42139799
0.63192626 0.64186934 0.54414591
0.67192227 0.62271808 0.45963332
0.60596997 0.62671495 0.29311363
0.54346554 0.57557400 0.55919222
0.53702866 0.54090145 0.45775176
0.52829485 0.63039170 0.46581769
0.58536384 0.82808629 0.44236334
0.58814018 0.78323825 0.54473434
0.55401226 0.75363106 0.45665985
0.63736315 0.75380550 0.27864674
0.68162870 0.80379903 0.48739207
0.63837287 0.41912774 0.32363749
0.66608564 0.40386449 0.47529622
0.52026388 0.29071838 0.38289823
0.55380447 0.36558799 0.27076100
0.52008968 0.41804994 0.55311661
0.53961571 0.29911550 0.55685002
0.59860332 0.43582798 0.64705657
0.61922104 0.35833367 0.64543200
0.62161106 0.27113582 0.26835124
0.60649279 0.22215113 0.35385384
position of ions in cartesian coordinates (Angst):
6.72427680 10.50461020 5.11005780
8.28429060 7.90136180 4.37869215
4.37751300 9.07942680 3.62935545
19.15829820 12.84180180 7.07814195
16.43833140 11.74643760 7.32438765
17.58424860 15.55178380 7.07663310
8.34395760 9.76657080 4.48534620
5.32497150 10.67327000 3.89574660
11.08063260 10.75753920 5.61705600
13.65726930 9.41985800 5.54482530
11.50299390 8.39257780 7.50677385
18.04494810 11.57473920 6.39261945
19.01708820 14.55243340 6.40162995
18.80852640 8.47459020 6.30624060
16.86236370 6.45300220 5.25142800
16.71204630 7.36830240 8.18225685
8.71877460 10.42339520 3.01503000
9.53496240 10.17498660 5.54908140
6.05921850 11.19551740 2.48280885
4.26263910 11.89421800 4.30101315
17.79574710 11.71270020 4.75849005
18.50183730 10.02800480 6.71807010
18.88443600 14.32624540 4.74756810
20.43914160 15.37843380 6.63963735
12.07277340 9.46946380 6.26437335
10.64141190 9.16567100 8.77533870
13.98565770 11.12079880 5.39930610
17.44631160 7.43903540 6.57856560
17.77378830 7.74655060 9.47630850
17.90951040 5.19906880 4.68872835
6.37682340 9.93196840 5.98726320
6.96094200 11.52122880 5.47282095
7.95496950 10.82855200 2.55461805
8.12936880 7.44044660 5.36563185
9.23548410 7.51921020 3.97771410
7.48090710 7.55917960 3.70852440
3.58191660 9.20403380 2.87854905
3.91169610 8.72539060 4.56264225
5.04964170 8.28318300 3.27567015
5.50303770 11.65343900 1.83365565
3.41171790 11.64747240 4.69238205
11.56780380 11.14469220 4.27442370
11.05540170 11.92196500 6.54007425
14.47158120 8.46032500 6.39352035
13.81704180 9.03518100 4.11064020
10.57105770 7.41783740 6.89159160
12.70295790 7.72053060 8.07801120
9.69474150 9.49023240 8.60826990
11.12209320 9.76967020 9.43307490
14.94976950 11.31064040 5.01100245
14.05513290 11.53564060 6.32096985
18.95778780 12.83738680 8.16218865
20.15766810 12.45436160 6.89449980
18.17909910 12.53429900 4.39670445
16.30396620 11.51148000 8.38788330
16.11085980 10.81802900 6.86627640
15.84884550 12.60783400 6.98726535
17.56091520 16.56172580 6.63545010
17.64420540 15.66476500 8.17101510
16.62036780 15.07262120 6.84989775
19.12089450 15.07611000 4.17970110
20.44886100 16.07598060 7.31088105
19.15118610 8.38255480 4.85456235
19.98256920 8.07728980 7.12944330
15.60791640 5.81436760 5.74347345
16.61413410 7.31175980 4.06141500
15.60269040 8.36099880 8.29674915
16.18847130 5.98231000 8.35275030
17.95809960 8.71655960 9.70584855
18.57663120 7.16667340 9.68148000
18.64833180 5.42271640 4.02526860
18.19478370 4.44302260 5.30780760
--------------------------------------------------------------------------------------------------------
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 563062. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8030. 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 2425
Maximum index for augmentation-charges 1421 (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) : 0.1453624E+04 (-0.4427674E+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 = 15582.70357771
-Hartree energ DENC = -21093.51787795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81523272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01454775
eigenvalues EBANDS = -1106.24185866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.62357376 eV
energy without entropy = 1453.60902601 energy(sigma->0) = 1453.61872451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222252E+04 (-0.1147159E+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 = 15582.70357771
-Hartree energ DENC = -21093.51787795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81523272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03197279
eigenvalues EBANDS = -2328.51155436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.37130310 eV
energy without entropy = 231.33933030 energy(sigma->0) = 231.36064550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5937373E+03 (-0.5896675E+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 = 15582.70357771
-Hartree energ DENC = -21093.51787795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81523272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02138933
eigenvalues EBANDS = -2922.23826101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.36598701 eV
energy without entropy = -362.38737635 energy(sigma->0) = -362.37311679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7011383E+02 (-0.6983510E+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 = 15582.70357771
-Hartree energ DENC = -21093.51787795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81523272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02731920
eigenvalues EBANDS = -2992.35801950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.47981563 eV
energy without entropy = -432.50713483 energy(sigma->0) = -432.48892203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1565485E+01 (-0.1562306E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2808599 magnetization
Broyden mixing:
rms(total) = 0.42797E+01 rms(broyden)= 0.42773E+01
rms(prec ) = 0.44395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21093.51787795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81523272
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02742491
eigenvalues EBANDS = -2993.92361029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.04530071 eV
energy without entropy = -434.07272563 energy(sigma->0) = -434.05444235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592802E+02 (-0.1490580E+02)
number of electron 183.9999965 magnetization
augmentation part 6.3750176 magnetization
Broyden mixing:
rms(total) = 0.20883E+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= 1.1521
1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21521.86893510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.02969647
PAW double counting = 10171.38677483 -10025.90798251
entropy T*S EENTRO = 0.03337894
eigenvalues EBANDS = -2539.73549644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.11728051 eV
energy without entropy = -388.15065945 energy(sigma->0) = -388.12840682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459658E+01 (-0.1293506E+01)
number of electron 183.9999967 magnetization
augmentation part 6.0917020 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
1.2912 1.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21664.47187391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.14008107
PAW double counting = 15126.19710596 -14981.43617055
entropy T*S EENTRO = 0.01530045
eigenvalues EBANDS = -2401.04734855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.65762222 eV
energy without entropy = -384.67292267 energy(sigma->0) = -384.66272237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1468732E+01 (-0.1874069E+00)
number of electron 183.9999966 magnetization
augmentation part 6.1856215 magnetization
Broyden mixing:
rms(total) = 0.42194E+00 rms(broyden)= 0.42191E+00
rms(prec ) = 0.44064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
2.3048 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21739.78123489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.14694600
PAW double counting = 17409.69949094 -17265.15960838
entropy T*S EENTRO = 0.03435440
eigenvalues EBANDS = -2328.07412136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18889000 eV
energy without entropy = -383.22324439 energy(sigma->0) = -383.20034146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5553480E+00 (-0.6371245E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1572824 magnetization
Broyden mixing:
rms(total) = 0.10361E+00 rms(broyden)= 0.10346E+00
rms(prec ) = 0.12463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
2.3103 1.0510 1.0028 1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21826.04817067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35702089
PAW double counting = 19133.35148467 -18989.12515042
entropy T*S EENTRO = 0.04331651
eigenvalues EBANDS = -2245.15732630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63354200 eV
energy without entropy = -382.67685851 energy(sigma->0) = -382.64798084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4197792E-01 (-0.3370366E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1455410 magnetization
Broyden mixing:
rms(total) = 0.10863E+00 rms(broyden)= 0.10840E+00
rms(prec ) = 0.12675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.2479 1.4181 1.0523 1.0523 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21843.77655379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78463932
PAW double counting = 19172.24000201 -19027.97894836
entropy T*S EENTRO = 0.04483801
eigenvalues EBANDS = -2227.85082457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59156408 eV
energy without entropy = -382.63640209 energy(sigma->0) = -382.60651009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3526407E-01 (-0.2255401E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1458612 magnetization
Broyden mixing:
rms(total) = 0.72636E-01 rms(broyden)= 0.72347E-01
rms(prec ) = 0.88980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
2.1585 1.8089 1.1217 1.1217 0.8616 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21856.90110792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98559665
PAW double counting = 19159.65564622 -19015.34494721
entropy T*S EENTRO = 0.05348695
eigenvalues EBANDS = -2214.95025803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55630002 eV
energy without entropy = -382.60978697 energy(sigma->0) = -382.57412900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2957868E-01 (-0.3641824E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1453026 magnetization
Broyden mixing:
rms(total) = 0.36110E-01 rms(broyden)= 0.35984E-01
rms(prec ) = 0.51485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
2.3699 2.3699 1.1345 1.1345 0.8864 0.8864 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21874.05314338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27341224
PAW double counting = 19167.89497353 -19023.53327005
entropy T*S EENTRO = 0.05040206
eigenvalues EBANDS = -2198.10437906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52672134 eV
energy without entropy = -382.57712340 energy(sigma->0) = -382.54352203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1389572E-01 (-0.1880736E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1437909 magnetization
Broyden mixing:
rms(total) = 0.23607E-01 rms(broyden)= 0.23593E-01
rms(prec ) = 0.34673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.6421 2.6421 1.1121 1.1121 0.9310 0.8900 0.8900 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21894.26655653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59520889
PAW double counting = 19164.13843121 -19019.73781565
entropy T*S EENTRO = 0.05151607
eigenvalues EBANDS = -2178.23889293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51282562 eV
energy without entropy = -382.56434169 energy(sigma->0) = -382.52999764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2212183E-03 (-0.9984147E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1406280 magnetization
Broyden mixing:
rms(total) = 0.19641E-01 rms(broyden)= 0.19628E-01
rms(prec ) = 0.27806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
3.1528 2.5557 1.1917 1.1917 1.0527 1.0527 0.9329 0.7115 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21906.76446040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75062022
PAW double counting = 19143.88582193 -18999.46637569
entropy T*S EENTRO = 0.05065714
eigenvalues EBANDS = -2165.91415090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51260440 eV
energy without entropy = -382.56326154 energy(sigma->0) = -382.52949011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7298616E-02 (-0.6448301E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1395339 magnetization
Broyden mixing:
rms(total) = 0.13411E-01 rms(broyden)= 0.13385E-01
rms(prec ) = 0.18679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
3.3932 2.5508 1.3642 1.3642 0.9214 0.9214 1.0745 1.0601 0.6038 0.3253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21918.10167037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85706559
PAW double counting = 19123.16353460 -18978.73284747
entropy T*S EENTRO = 0.05196458
eigenvalues EBANDS = -2154.70323326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51990302 eV
energy without entropy = -382.57186760 energy(sigma->0) = -382.53722454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9515004E-02 (-0.2694285E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1390729 magnetization
Broyden mixing:
rms(total) = 0.96713E-02 rms(broyden)= 0.96649E-02
rms(prec ) = 0.13409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
4.0617 2.4920 2.0937 1.0058 1.0058 1.1094 1.1094 0.9690 0.8209 0.3253
0.6315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21925.21246917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90582390
PAW double counting = 19112.26516120 -18967.83442399
entropy T*S EENTRO = 0.05187892
eigenvalues EBANDS = -2147.65067219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52941802 eV
energy without entropy = -382.58129694 energy(sigma->0) = -382.54671099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8081233E-02 (-0.1921973E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1390602 magnetization
Broyden mixing:
rms(total) = 0.56334E-02 rms(broyden)= 0.56278E-02
rms(prec ) = 0.81529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
4.9217 2.4234 2.4234 1.1836 1.1836 0.9284 0.9284 1.0407 1.0407 0.8997
0.3253 0.6513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21931.62465440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94435155
PAW double counting = 19108.60927207 -18964.17552082
entropy T*S EENTRO = 0.05154964
eigenvalues EBANDS = -2141.28778060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53749926 eV
energy without entropy = -382.58904889 energy(sigma->0) = -382.55468247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8488284E-02 (-0.8993027E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1394323 magnetization
Broyden mixing:
rms(total) = 0.50945E-02 rms(broyden)= 0.50897E-02
rms(prec ) = 0.64343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
5.4973 2.5045 2.5045 1.0128 1.0128 1.1691 1.1691 1.1597 0.9277 0.9277
0.3253 0.6558 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21935.78679689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95874073
PAW double counting = 19108.53952127 -18964.10285659
entropy T*S EENTRO = 0.05163913
eigenvalues EBANDS = -2137.15151850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54598754 eV
energy without entropy = -382.59762667 energy(sigma->0) = -382.56320058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4834044E-02 (-0.3962358E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1393670 magnetization
Broyden mixing:
rms(total) = 0.37372E-02 rms(broyden)= 0.37300E-02
rms(prec ) = 0.47212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
5.8744 2.7016 2.4615 1.3140 1.3140 1.0182 1.0182 1.1340 1.0435 1.0435
0.3253 0.6737 0.6737 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21937.21416178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95838570
PAW double counting = 19109.89430824 -18965.45717113
entropy T*S EENTRO = 0.05178871
eigenvalues EBANDS = -2135.72925463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55082158 eV
energy without entropy = -382.60261029 energy(sigma->0) = -382.56808449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5532090E-02 (-0.2811324E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1389851 magnetization
Broyden mixing:
rms(total) = 0.27824E-02 rms(broyden)= 0.27815E-02
rms(prec ) = 0.34979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
6.8108 3.3143 2.4143 2.0869 1.2180 1.2180 0.9997 0.9997 0.9872 0.9872
0.3253 0.8312 0.7337 0.7337 0.5559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21938.23947723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95521151
PAW double counting = 19114.61661015 -18970.17981167
entropy T*S EENTRO = 0.05178180
eigenvalues EBANDS = -2134.70595155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55635367 eV
energy without entropy = -382.60813547 energy(sigma->0) = -382.57361427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5098675E-02 (-0.2969266E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1388903 magnetization
Broyden mixing:
rms(total) = 0.14252E-02 rms(broyden)= 0.14204E-02
rms(prec ) = 0.18326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6194
7.2033 3.4626 2.2635 2.2635 1.0287 1.0287 1.2330 1.2330 0.9807 0.9807
0.9780 0.9780 0.3253 0.6904 0.6904 0.5702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.14749651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94836381
PAW double counting = 19119.78857256 -18975.35146089
entropy T*S EENTRO = 0.05168020
eigenvalues EBANDS = -2133.79639484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56145235 eV
energy without entropy = -382.61313255 energy(sigma->0) = -382.57867908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1670712E-02 (-0.6789420E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1390013 magnetization
Broyden mixing:
rms(total) = 0.84102E-03 rms(broyden)= 0.84048E-03
rms(prec ) = 0.11949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
7.6375 3.9889 2.3906 2.3906 1.5163 1.0083 1.0083 1.2897 1.0983 1.0983
0.9504 0.9504 0.3253 0.7746 0.7746 0.7493 0.5668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.32487544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94510396
PAW double counting = 19119.14083279 -18974.70334237
entropy T*S EENTRO = 0.05171776
eigenvalues EBANDS = -2133.61784307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56312306 eV
energy without entropy = -382.61484082 energy(sigma->0) = -382.58036231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1840131E-02 (-0.9087831E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1389977 magnetization
Broyden mixing:
rms(total) = 0.66493E-03 rms(broyden)= 0.66448E-03
rms(prec ) = 0.83063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
7.9485 4.4554 2.5503 2.5503 1.7988 1.0279 1.0279 1.2318 0.9602 0.9602
1.0676 1.0676 1.0619 0.3253 0.7499 0.7342 0.7342 0.5703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.45659301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94161568
PAW double counting = 19119.82553450 -18975.38816043
entropy T*S EENTRO = 0.05168622
eigenvalues EBANDS = -2133.48432946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56496319 eV
energy without entropy = -382.61664941 energy(sigma->0) = -382.58219193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6296000E-03 (-0.2251076E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1389670 magnetization
Broyden mixing:
rms(total) = 0.42305E-03 rms(broyden)= 0.42298E-03
rms(prec ) = 0.53588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7527
8.2514 5.0417 2.6886 2.6886 1.9455 1.0317 1.0317 1.1847 1.1847 1.1372
1.1372 0.3253 0.9424 0.9424 0.8838 0.8838 0.7149 0.7149 0.5701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.50270197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94100242
PAW double counting = 19119.61507020 -18975.17779005
entropy T*S EENTRO = 0.05168917
eigenvalues EBANDS = -2133.43814587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56559279 eV
energy without entropy = -382.61728196 energy(sigma->0) = -382.58282251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3544138E-03 (-0.1384318E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1389172 magnetization
Broyden mixing:
rms(total) = 0.28376E-03 rms(broyden)= 0.28329E-03
rms(prec ) = 0.35563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7603
8.2976 5.3795 2.8923 2.5583 1.8744 1.3948 1.3948 1.0424 1.0424 1.1300
1.1300 1.0536 1.0536 0.3253 0.8987 0.8987 0.7697 0.7502 0.7502 0.5691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.52678055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94059388
PAW double counting = 19119.13577784 -18974.69858977
entropy T*S EENTRO = 0.05169769
eigenvalues EBANDS = -2133.41392961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56594721 eV
energy without entropy = -382.61764490 energy(sigma->0) = -382.58317977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1486657E-03 (-0.4481696E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1389166 magnetization
Broyden mixing:
rms(total) = 0.19067E-03 rms(broyden)= 0.19061E-03
rms(prec ) = 0.23946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8021
8.4797 5.6267 3.1386 2.6461 2.1456 2.1456 1.1655 1.1655 1.0372 1.0372
0.3253 1.1236 1.1236 1.1135 0.9526 0.9526 0.8042 0.8042 0.7435 0.7435
0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.55149088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94069014
PAW double counting = 19118.97677158 -18974.53958981
entropy T*S EENTRO = 0.05169637
eigenvalues EBANDS = -2133.38945658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56609587 eV
energy without entropy = -382.61779224 energy(sigma->0) = -382.58332799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1100482E-03 (-0.4630626E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1389434 magnetization
Broyden mixing:
rms(total) = 0.13670E-03 rms(broyden)= 0.13659E-03
rms(prec ) = 0.16078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
8.5374 6.0562 3.5837 2.5211 2.5211 2.0024 1.2602 1.2602 1.0235 1.0235
1.2123 1.2123 0.3253 0.9984 0.9984 0.9558 0.9558 0.8789 0.7898 0.7408
0.7408 0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.57475901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94064204
PAW double counting = 19118.66702532 -18974.22981541
entropy T*S EENTRO = 0.05169585
eigenvalues EBANDS = -2133.36627802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56620592 eV
energy without entropy = -382.61790177 energy(sigma->0) = -382.58343787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3351357E-04 (-0.1735830E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1389404 magnetization
Broyden mixing:
rms(total) = 0.82019E-04 rms(broyden)= 0.82002E-04
rms(prec ) = 0.99397E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
8.6051 6.2686 3.9151 2.5405 2.5405 2.0649 1.4426 1.4426 1.0311 1.0311
1.1990 1.1990 1.1431 1.1431 0.3253 0.9470 0.9470 0.9253 0.8154 0.8154
0.7402 0.7402 0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.58375162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94080641
PAW double counting = 19118.73127478 -18974.29410563
entropy T*S EENTRO = 0.05169535
eigenvalues EBANDS = -2133.35744203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56623943 eV
energy without entropy = -382.61793478 energy(sigma->0) = -382.58347122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2187083E-04 (-0.1366549E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1389242 magnetization
Broyden mixing:
rms(total) = 0.87735E-04 rms(broyden)= 0.87670E-04
rms(prec ) = 0.96937E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
8.7242 6.5593 4.1365 2.6101 2.6101 1.8848 1.8848 1.2136 1.2136 1.0224
1.0224 1.2256 1.1737 1.1737 0.3253 0.9557 0.9557 0.9409 0.9409 0.8439
0.8439 0.7407 0.7407 0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.59039183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94084682
PAW double counting = 19118.81159963 -18974.37443460
entropy T*S EENTRO = 0.05169344
eigenvalues EBANDS = -2133.35085807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56626130 eV
energy without entropy = -382.61795474 energy(sigma->0) = -382.58349245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7934137E-05 (-0.4598195E-07)
number of electron 183.9999967 magnetization
augmentation part 6.1389242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15582.70357771
-Hartree energ DENC = -21939.59227879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94077091
PAW double counting = 19118.82463711 -18974.38744431
entropy T*S EENTRO = 0.05169577
eigenvalues EBANDS = -2133.34893324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56626924 eV
energy without entropy = -382.61796501 energy(sigma->0) = -382.58350116
--------------------------------------------------------------------------------------------------------
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 -57.5074 2 -57.3453 3 -57.9190 4 -57.6471 5 -57.4234
6 -58.0769 7 -92.9597 8 -93.4597 9 -92.9124 10 -92.6905
11 -92.7086 12 -93.2363 13 -93.6367 14 -93.1638 15 -92.8196
16 -92.7820 17 -79.2755 18 -79.5706 19 -80.3712 20 -80.1857
21 -79.8086 22 -79.9434 23 -80.5771 24 -80.3164 25 -71.9196
26 -72.2649 27 -72.0414 28 -71.9618 29 -72.1756 30 -72.3307
31 -41.6319 32 -41.5335 33 -43.3352 34 -41.1450 35 -41.0981
36 -41.2044 37 -41.7177 38 -41.7540 39 -41.6849 40 -44.7031
41 -44.6411 42 -39.6051 43 -39.7194 44 -39.7381 45 -39.6146
46 -39.6980 47 -39.8089 48 -42.9846 49 -43.0113 50 -42.3426
51 -42.7806 52 -41.8954 53 -41.9153 54 -43.8390 55 -41.4372
56 -41.6241 57 -41.5119 58 -41.8589 59 -41.8824 60 -41.8227
61 -44.8982 62 -44.7747 63 -39.9559 64 -39.8767 65 -39.8369
66 -39.8300 67 -39.7132 68 -39.8121 69 -42.9718 70 -42.9932
71 -43.0350 72 -43.0533
E-fermi : -5.2017 XC(G=0): -1.0160 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1410 2.00000
2 -24.9482 2.00000
3 -24.5854 2.00000
4 -24.3928 2.00000
5 -24.3916 2.00000
6 -23.9598 2.00000
7 -23.8640 2.00000
8 -23.4249 2.00000
9 -20.5878 2.00000
10 -20.5357 2.00000
11 -20.3683 2.00000
12 -20.3594 2.00000
13 -19.5786 2.00000
14 -19.4572 2.00000
15 -17.4726 2.00000
16 -17.1687 2.00000
17 -16.9596 2.00000
18 -16.6303 2.00000
19 -16.5323 2.00000
20 -16.2006 2.00000
21 -13.8101 2.00000
22 -13.5257 2.00000
23 -13.4703 2.00000
24 -13.1510 2.00000
25 -12.7817 2.00000
26 -12.7793 2.00000
27 -12.6364 2.00000
28 -12.4487 2.00000
29 -12.3514 2.00000
30 -12.0066 2.00000
31 -11.8054 2.00000
32 -11.4977 2.00000
33 -11.4559 2.00000
34 -11.4104 2.00000
35 -11.3867 2.00000
36 -10.7927 2.00000
37 -10.6409 2.00000
38 -10.4799 2.00000
39 -10.4003 2.00000
40 -10.1540 2.00000
41 -10.1222 2.00000
42 -9.9280 2.00000
43 -9.8644 2.00000
44 -9.8047 2.00000
45 -9.7303 2.00000
46 -9.7214 2.00000
47 -9.5825 2.00000
48 -9.5663 2.00000
49 -9.4812 2.00000
50 -9.3723 2.00000
51 -9.3393 2.00000
52 -9.2256 2.00000
53 -9.1084 2.00000
54 -9.0424 2.00000
55 -8.9844 2.00000
56 -8.9363 2.00000
57 -8.8445 2.00000
58 -8.7177 2.00000
59 -8.6130 2.00000
60 -8.5891 2.00000
61 -8.5305 2.00000
62 -8.3139 2.00000
63 -8.2603 2.00000
64 -8.1990 2.00000
65 -8.1096 2.00000
66 -7.9872 2.00000
67 -7.9384 2.00000
68 -7.8222 2.00000
69 -7.7726 2.00000
70 -7.7258 2.00000
71 -7.5654 2.00000
72 -7.5294 2.00000
73 -7.4297 2.00000
74 -7.3025 2.00000
75 -7.2682 2.00000
76 -7.1485 2.00000
77 -7.0448 2.00000
78 -6.9886 2.00000
79 -6.9492 2.00000
80 -6.8830 2.00000
81 -6.7608 2.00000
82 -6.6740 2.00000
83 -6.6275 2.00000
84 -6.4363 2.00000
85 -6.0955 2.00000
86 -6.0176 2.00000
87 -5.8386 2.00006
88 -5.7635 2.00052
89 -5.4586 2.06991
90 -5.4131 2.06016
91 -5.3635 1.98450
92 -5.3323 1.88484
93 -0.8499 -0.00000
94 -0.7220 -0.00000
95 -0.4301 -0.00000
96 -0.2726 -0.00000
97 -0.1946 -0.00000
98 -0.1195 -0.00000
99 -0.0033 -0.00000
100 0.0123 -0.00000
101 0.1832 0.00000
102 0.2210 0.00000
103 0.2475 0.00000
104 0.3540 0.00000
105 0.3764 0.00000
106 0.4313 0.00000
107 0.5080 0.00000
108 0.5654 0.00000
109 0.5840 0.00000
110 0.6205 0.00000
111 0.6725 0.00000
112 0.6731 0.00000
113 0.7039 0.00000
114 0.7318 0.00000
115 0.7806 0.00000
116 0.8035 0.00000
117 0.8084 0.00000
118 0.8395 0.00000
119 0.8502 0.00000
120 0.8988 0.00000
121 0.9058 0.00000
122 0.9417 0.00000
123 0.9922 0.00000
124 1.0347 0.00000
125 1.0757 0.00000
126 1.0896 0.00000
127 1.1200 0.00000
128 1.1398 0.00000
129 1.1696 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.530 17.991 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.001 8.427
-0.004 -0.006 8.438 -0.003 0.005 -18.647 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.638 0.003
0.004 0.005 0.005 -0.001 8.427 -0.010 0.003 -18.625
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.099 0.203 -0.036 0.015 0.031 -0.006
-3.069 1.328 -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
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 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 4689.32833 4874.89942 6018.46348 711.54774 -502.98818 1141.90310
Hartree 6654.57741 6985.36914 8299.64805 632.59943 -426.94149 1110.32452
E(xc) -724.30772 -724.87814 -724.71855 0.15153 -0.34413 -0.06980
Local -13332.02538-13848.17446-16291.38667 -1341.45125 909.11714 -2255.54595
n-local -66.56028 -60.42345 -62.31728 -0.96688 0.19931 -2.00216
augment 10.81479 9.96887 9.92998 -0.29552 1.38672 -0.03798
Kinetic 2751.77859 2742.68974 2727.62766 1.65731 20.93170 8.30073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6315221 -7.7861381 -9.9905801 3.2423599 1.3610719 2.8724511
in kB -0.6464825 -1.3860860 -1.7785201 0.5772040 0.2422976 0.5113529
external PRESSURE = -1.2703629 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 -.106E+03 0.296E+02 0.103E+03 -.122E+01 0.138E+01 0.331E+01 -.179E-05 -.267E-04 0.618E-04
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0.350E+02 0.482E+02 0.186E+01 -.377E+02 -.495E+02 -.877E+00 0.263E+01 0.133E+01 -.980E+00 -.267E-04 0.984E-05 0.150E-04
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-.310E+02 -.573E+02 -.573E+02 0.323E+02 0.644E+02 0.591E+02 -.125E+01 -.694E+01 -.172E+01 -.115E-04 -.512E-04 -.298E-04
-.786E+02 0.586E+02 -.464E+02 0.846E+02 -.630E+02 0.481E+02 -.575E+01 0.423E+01 -.156E+01 -.462E-04 0.425E-04 -.436E-04
-.719E+02 0.125E+02 0.655E+02 0.771E+02 -.110E+02 -.702E+02 -.514E+01 -.155E+01 0.477E+01 0.841E-04 0.624E-04 -.433E-04
-.366E+02 0.844E+02 -.325E+02 0.385E+02 -.898E+02 0.368E+02 -.193E+01 0.538E+01 -.431E+01 0.252E-04 -.364E-04 0.897E-04
-----------------------------------------------------------------------------------------------
0.304E+02 -.491E+02 -.343E+02 -.334E-12 0.313E-12 -.334E-12 -.304E+02 0.491E+02 0.343E+02 0.796E-03 -.608E-03 0.881E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72428 10.50461 5.11006 -0.007749 0.005955 -0.001096
8.28429 7.90136 4.37869 -0.000843 0.002649 0.006583
4.37751 9.07943 3.62936 0.002078 0.001800 -0.008251
19.15830 12.84180 7.07814 0.396211 0.108600 0.048033
16.43833 11.74644 7.32439 0.198137 -0.475822 -0.397210
17.58425 15.55178 7.07663 -0.007584 0.001812 0.003545
8.34396 9.76657 4.48535 -0.055905 -0.030035 -0.057154
5.32497 10.67327 3.89575 -0.010796 0.019137 0.002736
11.08063 10.75754 5.61706 -0.213489 -0.168393 -0.038384
13.65727 9.41986 5.54483 -0.056741 -0.066108 -0.127066
11.50299 8.39258 7.50677 0.001753 -0.079881 -0.084795
18.04495 11.57474 6.39262 -0.834039 -0.154513 0.650494
19.01709 14.55243 6.40163 0.118260 0.147111 -0.001116
18.80853 8.47459 6.30624 0.101983 -0.179535 -0.069054
16.86236 6.45300 5.25143 -0.070535 -0.017095 -0.002732
16.71205 7.36830 8.18226 -0.051840 0.028064 -0.039620
8.71877 10.42340 3.01503 0.014030 -0.013685 -0.003735
9.53496 10.17499 5.54908 -0.084101 0.087427 0.063159
6.05922 11.19552 2.48281 0.002863 -0.006309 0.016344
4.26264 11.89422 4.30101 0.014320 0.003133 -0.006344
17.79575 11.71270 4.75849 -0.028379 -0.194360 0.316137
18.50184 10.02800 6.71807 0.213555 0.367677 -0.009395
18.88444 14.32625 4.74757 0.002006 -0.000848 -0.014328
20.43914 15.37843 6.63964 0.088928 0.151543 -0.043349
12.07277 9.46946 6.26437 0.223915 -0.019685 -0.406634
10.64141 9.16567 8.77534 -0.048648 -0.073047 0.085380
13.98566 11.12080 5.39931 1.822965 0.091405 -0.221777
17.44631 7.43904 6.57857 -0.010075 0.002079 0.092198
17.77379 7.74655 9.47631 -0.123073 -0.016961 -0.031254
17.90951 5.19907 4.68873 0.030219 -0.003782 -0.000438
6.37682 9.93197 5.98726 -0.002409 0.002452 0.000468
6.96094 11.52123 5.47282 -0.004084 -0.008888 -0.007385
7.95497 10.82855 2.55462 -0.018920 0.006819 -0.011410
8.12937 7.44045 5.36563 -0.005310 -0.003131 0.009470
9.23548 7.51921 3.97771 -0.000024 0.004170 -0.001754
7.48091 7.55918 3.70852 -0.000411 0.004328 -0.002171
3.58192 9.20403 2.87855 0.003902 -0.001284 0.002797
3.91170 8.72539 4.56264 -0.001916 0.004157 -0.002347
5.04964 8.28318 3.27567 -0.003245 -0.007324 -0.003019
5.50304 11.65344 1.83366 -0.017649 0.012476 -0.011554
3.41172 11.64747 4.69238 -0.016968 -0.017215 0.011158
11.56780 11.14469 4.27442 -0.133221 -0.020838 -0.097263
11.05540 11.92196 6.54007 0.017803 0.098004 0.058255
14.47158 8.46033 6.39352 -0.100994 0.353261 -0.237798
13.81704 9.03518 4.11064 -0.237608 -0.395905 -0.010593
10.57106 7.41784 6.89159 -0.124150 -0.168301 0.043281
12.70296 7.72053 8.07801 -0.008102 -0.019540 0.031664
9.69474 9.49023 8.60827 -0.118871 0.044110 0.007584
11.12209 9.76967 9.43307 0.046860 0.082978 0.097909
14.94977 11.31064 5.01100 -1.129990 -0.128058 -0.068622
14.05513 11.53564 6.32097 -0.201950 0.355271 0.512483
18.95779 12.83739 8.16219 0.174358 0.015004 -0.027887
20.15767 12.45436 6.89450 0.737899 0.195560 0.095284
18.17910 12.53430 4.39670 0.004885 0.244722 -0.133410
16.30397 11.51148 8.38788 0.490680 0.455573 0.116487
16.11086 10.81803 6.86628 -1.238994 -0.348135 -0.291542
15.84885 12.60783 6.98727 -0.166157 -0.133460 0.130877
17.56092 16.56173 6.63545 0.018361 -0.040044 0.005606
17.64421 15.66476 8.17102 0.014226 -0.008737 -0.015347
16.62037 15.07262 6.84990 -0.000869 -0.013839 -0.004905
19.12089 15.07611 4.17970 -0.005091 0.012960 -0.040801
20.44886 16.07598 7.31088 0.014888 0.057675 0.016817
19.15119 8.38255 4.85456 0.010876 -0.030741 -0.018086
19.98257 8.07729 7.12944 0.051887 -0.061836 0.017386
15.60792 5.81437 5.74347 0.014458 -0.006551 -0.000162
16.61413 7.31176 4.06142 0.002713 0.014373 -0.022665
15.60269 8.36100 8.29675 0.061413 -0.032362 0.032027
16.18847 5.98231 8.35275 0.019049 -0.011461 -0.000881
17.95810 8.71656 9.70585 0.029966 0.105683 0.040833
18.57663 7.16667 9.68148 0.204805 -0.114412 0.068650
18.64833 5.42272 4.02527 -0.012158 -0.017948 0.013563
18.19478 4.44302 5.30781 0.002638 0.002104 -0.023875
-----------------------------------------------------------------------------------
total drift: 0.001975 -0.022615 -0.019842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.5662692383 eV
energy without entropy= -382.6179650097 energy(sigma->0) = -382.58350116
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.192
4 0.676 1.524 0.014 2.215
5 0.673 1.521 0.018 2.213
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.336 1.964
8 0.672 0.958 0.317 1.948
9 0.681 0.962 0.266 1.910
10 0.684 0.985 0.233 1.902
11 0.681 0.993 0.243 1.917
12 0.667 0.979 0.351 1.997
13 0.673 0.965 0.323 1.961
14 0.674 0.972 0.280 1.926
15 0.679 0.982 0.237 1.898
16 0.680 0.981 0.237 1.897
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 1.245 2.946 0.011 4.202
22 1.233 2.984 0.004 4.222
23 1.242 2.953 0.010 4.205
24 1.245 2.947 0.011 4.203
25 0.975 2.201 0.006 3.182
26 0.963 2.241 0.014 3.219
27 0.989 2.185 0.016 3.191
28 0.975 2.195 0.006 3.176
29 0.961 2.247 0.014 3.223
30 0.964 2.232 0.014 3.210
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.154
44 0.149 0.001 0.000 0.149
45 0.151 0.001 0.000 0.152
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 0.153 0.003 0.000 0.156
51 0.165 0.004 0.000 0.169
52 0.159 0.002 0.000 0.161
53 0.162 0.002 0.000 0.164
54 0.150 0.006 0.000 0.156
55 0.161 0.002 0.000 0.163
56 0.166 0.002 0.000 0.168
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
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 0.153
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.16 55.85 3.07 92.07
total amount of memory used by VASP MPI-rank0 563062. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8030. 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): 670.462
User time (sec): 599.690
System time (sec): 70.771
Elapsed time (sec): 670.505
Maximum memory used (kb): 1292484.
Average memory used (kb): N/A
Minor page faults: 358870
Major page faults: 0
Voluntary context switches: 11838