iterations/neb0_image07_iter7_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 2024.09.28 23:42:52
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.548 0.583 0.486- 55 1.08 56 1.09 57 1.12 12 1.83
6 0.592 0.777 0.482- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.365- 45 1.47 44 1.51 27 1.72 25 1.72
11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.435- 22 1.64 21 1.67 5 1.83 4 1.87
13 0.640 0.726 0.437- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.50 30 1.72 28 1.76
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.285 0.522 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.99 12 1.67
22 0.622 0.501 0.458- 12 1.64 14 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.66
25 0.398 0.476 0.407- 10 1.72 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.471 0.554 0.368- 51 1.03 50 1.03 10 1.72
28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76
29 0.598 0.386 0.642- 69 1.02 70 1.02 16 1.73
30 0.603 0.259 0.322- 72 1.02 71 1.02 15 1.72
31 0.207 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.51
45 0.455 0.457 0.269- 10 1.47
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.569 0.326- 27 1.03
51 0.478 0.576 0.428- 27 1.03
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.613 0.626 0.302- 21 0.99
55 0.546 0.572 0.557- 5 1.08
56 0.527 0.544 0.455- 5 1.09
57 0.531 0.632 0.472- 5 1.12
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.50
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.612 0.221 0.364- 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)
0.218138860 0.526328040 0.331045570
0.270145770 0.396173410 0.282170380
0.139945800 0.455095050 0.232308020
0.642155910 0.639514680 0.481497480
0.547833800 0.582518540 0.486357190
0.592091670 0.776627470 0.481526710
0.272115940 0.489361090 0.289294340
0.171480930 0.534834720 0.250026740
0.363599410 0.538440770 0.365244220
0.451557310 0.473232260 0.364622530
0.377795700 0.421574540 0.490088180
0.603019350 0.575874440 0.434590010
0.639705270 0.726145390 0.436863600
0.632736060 0.422899220 0.430103160
0.568167800 0.321196050 0.359679740
0.562568890 0.367542100 0.553877810
0.284699090 0.522406820 0.191422970
0.312116240 0.509698220 0.360141550
0.195984070 0.560701210 0.155779620
0.136143140 0.595861660 0.276991720
0.599908700 0.583960710 0.324153650
0.622222370 0.501066650 0.457991660
0.635308250 0.715352140 0.326264160
0.687223870 0.767532700 0.452454370
0.398311870 0.475582560 0.406943840
0.348800320 0.459174410 0.575109720
0.471359510 0.553812480 0.367618040
0.587574740 0.371024010 0.448671240
0.598127650 0.386311090 0.641548110
0.602930000 0.258914950 0.322320390
0.206577930 0.497696010 0.389499180
0.226029020 0.577130740 0.355203200
0.259182440 0.542530370 0.160665030
0.264997500 0.373164820 0.348007380
0.301869790 0.377104060 0.255440680
0.243378880 0.379038290 0.237513740
0.113429990 0.461277250 0.182241970
0.124407340 0.437335310 0.294494870
0.162359720 0.415281500 0.208682120
0.177483680 0.583730910 0.112546420
0.107757690 0.583567350 0.303046210
0.379947510 0.558510470 0.275452070
0.362453610 0.597329080 0.426280820
0.476818960 0.422093880 0.418480400
0.454937690 0.456526930 0.269132000
0.346477550 0.372261740 0.449404620
0.417421170 0.387163960 0.528901780
0.317234930 0.475686690 0.564154080
0.364778760 0.489564210 0.619015920
0.497152490 0.568644510 0.326484170
0.477534660 0.576356500 0.427768700
0.637872910 0.641027030 0.554625430
0.676146780 0.620794640 0.469183990
0.612550060 0.626347000 0.302265140
0.546096340 0.572159960 0.556706230
0.527491390 0.544137330 0.454619790
0.531448280 0.631538610 0.472381730
0.591318560 0.827035930 0.452109850
0.594129620 0.782137690 0.554471250
0.560000900 0.752477100 0.466317590
0.643379490 0.752788520 0.288354740
0.687625130 0.802560320 0.497050160
0.644384150 0.418039670 0.333372320
0.672036720 0.402746210 0.484956450
0.526203140 0.289715330 0.392622100
0.559774840 0.364559400 0.280204280
0.525719350 0.416943640 0.561333550
0.545644570 0.298095730 0.566593620
0.604632490 0.435025960 0.656774670
0.625195280 0.357112280 0.654947020
0.627547590 0.270035430 0.278244530
0.612480660 0.221273220 0.363551610
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)
0.21813886 0.52632804 0.33104557
0.27014577 0.39617341 0.28217038
0.13994580 0.45509505 0.23230802
0.64215591 0.63951468 0.48149748
0.54783380 0.58251854 0.48635719
0.59209167 0.77662747 0.48152671
0.27211594 0.48936109 0.28929434
0.17148093 0.53483472 0.25002674
0.36359941 0.53844077 0.36524422
0.45155731 0.47323226 0.36462253
0.37779570 0.42157454 0.49008818
0.60301935 0.57587444 0.43459001
0.63970527 0.72614539 0.43686360
0.63273606 0.42289922 0.43010316
0.56816780 0.32119605 0.35967974
0.56256889 0.36754210 0.55387781
0.28469909 0.52240682 0.19142297
0.31211624 0.50969822 0.36014155
0.19598407 0.56070121 0.15577962
0.13614314 0.59586166 0.27699172
0.59990870 0.58396071 0.32415365
0.62222237 0.50106665 0.45799166
0.63530825 0.71535214 0.32626416
0.68722387 0.76753270 0.45245437
0.39831187 0.47558256 0.40694384
0.34880032 0.45917441 0.57510972
0.47135951 0.55381248 0.36761804
0.58757474 0.37102401 0.44867124
0.59812765 0.38631109 0.64154811
0.60293000 0.25891495 0.32232039
0.20657793 0.49769601 0.38949918
0.22602902 0.57713074 0.35520320
0.25918244 0.54253037 0.16066503
0.26499750 0.37316482 0.34800738
0.30186979 0.37710406 0.25544068
0.24337888 0.37903829 0.23751374
0.11342999 0.46127725 0.18224197
0.12440734 0.43733531 0.29449487
0.16235972 0.41528150 0.20868212
0.17748368 0.58373091 0.11254642
0.10775769 0.58356735 0.30304621
0.37994751 0.55851047 0.27545207
0.36245361 0.59732908 0.42628082
0.47681896 0.42209388 0.41848040
0.45493769 0.45652693 0.26913200
0.34647755 0.37226174 0.44940462
0.41742117 0.38716396 0.52890178
0.31723493 0.47568669 0.56415408
0.36477876 0.48956421 0.61901592
0.49715249 0.56864451 0.32648417
0.47753466 0.57635650 0.42776870
0.63787291 0.64102703 0.55462543
0.67614678 0.62079464 0.46918399
0.61255006 0.62634700 0.30226514
0.54609634 0.57215996 0.55670623
0.52749139 0.54413733 0.45461979
0.53144828 0.63153861 0.47238173
0.59131856 0.82703593 0.45210985
0.59412962 0.78213769 0.55447125
0.56000090 0.75247710 0.46631759
0.64337949 0.75278852 0.28835474
0.68762513 0.80256032 0.49705016
0.64438415 0.41803967 0.33337232
0.67203672 0.40274621 0.48495645
0.52620314 0.28971533 0.39262210
0.55977484 0.36455940 0.28020428
0.52571935 0.41694364 0.56133355
0.54564457 0.29809573 0.56659362
0.60463249 0.43502596 0.65677467
0.62519528 0.35711228 0.65494702
0.62754759 0.27003543 0.27824453
0.61248066 0.22127322 0.36355161
position of ions in cartesian coordinates (Angst):
6.54416580 10.52656080 4.96568355
8.10437310 7.92346820 4.23255570
4.19837400 9.10190100 3.48462030
19.26467730 12.79029360 7.22246220
16.43501400 11.65037080 7.29535785
17.76275010 15.53254940 7.22290065
8.16347820 9.78722180 4.33941510
5.14442790 10.69669440 3.75040110
10.90798230 10.76881540 5.47866330
13.54671930 9.46464520 5.46933795
11.33387100 8.43149080 7.35132270
18.09058050 11.51748880 6.51885015
19.19115810 14.52290780 6.55295400
18.98208180 8.45798440 6.45154740
17.04503400 6.42392100 5.39519610
16.87706670 7.35084200 8.30816715
8.54097270 10.44813640 2.87134455
9.36348720 10.19396440 5.40212325
5.87952210 11.21402420 2.33669430
4.08429420 11.91723320 4.15487580
17.99726100 11.67921420 4.86230475
18.66667110 10.02133300 6.86987490
19.05924750 14.30704280 4.89396240
20.61671610 15.35065400 6.78681555
11.94935610 9.51165120 6.10415760
10.46400960 9.18348820 8.62664580
14.14078530 11.07624960 5.51427060
17.62724220 7.42048020 6.73006860
17.94382950 7.72622180 9.62322165
18.08790000 5.17829900 4.83480585
6.19733790 9.95392020 5.84248770
6.78087060 11.54261480 5.32804800
7.77547320 10.85060740 2.40997545
7.94992500 7.46329640 5.22011070
9.05609370 7.54208120 3.83161020
7.30136640 7.58076580 3.56270610
3.40289970 9.22554500 2.73362955
3.73222020 8.74670620 4.41742305
4.87079160 8.30563000 3.13023180
5.32451040 11.67461820 1.68819630
3.23273070 11.67134700 4.54569315
11.39842530 11.17020940 4.13178105
10.87360830 11.94658160 6.39421230
14.30456880 8.44187760 6.27720600
13.64813070 9.13053860 4.03698000
10.39432650 7.44523480 6.74106930
12.52263510 7.74327920 7.93352670
9.51704790 9.51373380 8.46231120
10.94336280 9.79128420 9.28523880
14.91457470 11.37289020 4.89726255
14.32603980 11.52713000 6.41653050
19.13618730 12.82054060 8.31938145
20.28440340 12.41589280 7.03775985
18.37650180 12.52694000 4.53397710
16.38289020 11.44319920 8.35059345
15.82474170 10.88274660 6.81929685
15.94344840 12.63077220 7.08572595
17.73955680 16.54071860 6.78164775
17.82388860 15.64275380 8.31706875
16.80002700 15.04954200 6.99476385
19.30138470 15.05577040 4.32532110
20.62875390 16.05120640 7.45575240
19.33152450 8.36079340 5.00058480
20.16110160 8.05492420 7.27434675
15.78609420 5.79430660 5.88933150
16.79324520 7.29118800 4.20306420
15.77158050 8.33887280 8.42000325
16.36933710 5.96191460 8.49890430
18.13897470 8.70051920 9.85162005
18.75585840 7.14224560 9.82420530
18.82642770 5.40070860 4.17366795
18.37441980 4.42546440 5.45327415
--------------------------------------------------------------------------------------------------------
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 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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 2391
Maximum index for augmentation-charges 1423 (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) : 0.1452326E+04 (-0.4424241E+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 = 15102.24951465
-Hartree energ DENC = -20616.45245147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50206163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03366330
eigenvalues EBANDS = -1103.78954539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.32586831 eV
energy without entropy = 1452.35953161 energy(sigma->0) = 1452.33708941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223185E+04 (-0.1147251E+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 = 15102.24951465
-Hartree energ DENC = -20616.45245147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50206163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05416173
eigenvalues EBANDS = -2327.06262646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.14061227 eV
energy without entropy = 229.08645054 energy(sigma->0) = 229.12255836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5901551E+03 (-0.5867547E+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 = 15102.24951465
-Hartree energ DENC = -20616.45245147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50206163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03859857
eigenvalues EBANDS = -2917.20214931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.01447375 eV
energy without entropy = -361.05307232 energy(sigma->0) = -361.02733994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7183150E+02 (-0.7156388E+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 = 15102.24951465
-Hartree energ DENC = -20616.45245147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50206163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04042482
eigenvalues EBANDS = -2989.03547841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.84597660 eV
energy without entropy = -432.88640142 energy(sigma->0) = -432.85945154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1624398E+01 (-0.1621695E+01)
number of electron 183.9999947 magnetization
augmentation part 8.2783198 magnetization
Broyden mixing:
rms(total) = 0.42674E+01 rms(broyden)= 0.42650E+01
rms(prec ) = 0.44268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -20616.45245147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50206163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04070599
eigenvalues EBANDS = -2990.66015715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.47037416 eV
energy without entropy = -434.51108015 energy(sigma->0) = -434.48394283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581593E+02 (-0.1470895E+02)
number of electron 183.9999951 magnetization
augmentation part 6.3861407 magnetization
Broyden mixing:
rms(total) = 0.20821E+01 rms(broyden)= 0.20814E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21044.46897978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.70820166
PAW double counting = 10149.92447547 -10004.43651930
entropy T*S EENTRO = 0.05251065
eigenvalues EBANDS = -2536.92534926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65444030 eV
energy without entropy = -388.70695095 energy(sigma->0) = -388.67194385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469177E+01 (-0.1319976E+01)
number of electron 183.9999952 magnetization
augmentation part 6.0996582 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21188.12656389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.88294154
PAW double counting = 15085.85960046 -14941.10281225
entropy T*S EENTRO = 0.03921572
eigenvalues EBANDS = -2397.22886519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18526335 eV
energy without entropy = -385.22447908 energy(sigma->0) = -385.19833526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1431351E+01 (-0.2573977E+00)
number of electron 183.9999951 magnetization
augmentation part 6.1936292 magnetization
Broyden mixing:
rms(total) = 0.43229E+00 rms(broyden)= 0.43223E+00
rms(prec ) = 0.45112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2576 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21262.53203054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.86989010
PAW double counting = 17342.54894471 -17198.01095594
entropy T*S EENTRO = 0.03777621
eigenvalues EBANDS = -2325.15875760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.75391281 eV
energy without entropy = -383.79168902 energy(sigma->0) = -383.76650488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5491656E+00 (-0.7075903E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1654064 magnetization
Broyden mixing:
rms(total) = 0.13537E+00 rms(broyden)= 0.13521E+00
rms(prec ) = 0.15579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
2.2771 1.1325 0.9417 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21344.57874928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94470855
PAW double counting = 19021.75469699 -18877.52004666
entropy T*S EENTRO = 0.04037694
eigenvalues EBANDS = -2246.33695396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20474716 eV
energy without entropy = -383.24512411 energy(sigma->0) = -383.21820614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6446365E-01 (-0.5392724E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1607225 magnetization
Broyden mixing:
rms(total) = 0.95751E-01 rms(broyden)= 0.95528E-01
rms(prec ) = 0.11253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.2799 1.2519 0.9780 0.9780 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21363.02892696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41412895
PAW double counting = 19090.36047268 -18946.09621099
entropy T*S EENTRO = 0.05092733
eigenvalues EBANDS = -2228.33189477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14028351 eV
energy without entropy = -383.19121084 energy(sigma->0) = -383.15725929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3386225E-01 (-0.1143593E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1534853 magnetization
Broyden mixing:
rms(total) = 0.82331E-01 rms(broyden)= 0.82164E-01
rms(prec ) = 0.97651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.2845 1.2770 0.9217 0.9217 0.5776 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21375.06382216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68630181
PAW double counting = 19113.94031951 -18969.64629427
entropy T*S EENTRO = 0.05086837
eigenvalues EBANDS = -2216.56501478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10642127 eV
energy without entropy = -383.15728964 energy(sigma->0) = -383.12337739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1311172E-01 (-0.1625319E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1530637 magnetization
Broyden mixing:
rms(total) = 0.58712E-01 rms(broyden)= 0.58536E-01
rms(prec ) = 0.73834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.1694 2.1694 1.1134 1.1134 0.7552 0.7552 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21381.06046894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79276602
PAW double counting = 19116.87470029 -18972.56394267
entropy T*S EENTRO = 0.05232436
eigenvalues EBANDS = -2210.67990884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09330954 eV
energy without entropy = -383.14563390 energy(sigma->0) = -383.11075100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2377571E-01 (-0.5131525E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1518004 magnetization
Broyden mixing:
rms(total) = 0.53959E-01 rms(broyden)= 0.53845E-01
rms(prec ) = 0.65897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.5418 2.5418 1.1018 1.1018 0.8861 0.7376 0.7376 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21405.02459199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16852448
PAW double counting = 19091.08825993 -18946.70000658
entropy T*S EENTRO = 0.04950777
eigenvalues EBANDS = -2187.14244769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06953384 eV
energy without entropy = -383.11904161 energy(sigma->0) = -383.08603643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1531666E-02 (-0.9014331E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1511265 magnetization
Broyden mixing:
rms(total) = 0.56434E-01 rms(broyden)= 0.56206E-01
rms(prec ) = 0.65698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.6085 2.6085 1.1084 1.1084 1.0032 0.6510 0.6510 0.4419 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21420.20681263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39664942
PAW double counting = 19075.40449262 -18930.98884870
entropy T*S EENTRO = 0.05255026
eigenvalues EBANDS = -2172.21725338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06800217 eV
energy without entropy = -383.12055243 energy(sigma->0) = -383.08551892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4767771E-02 (-0.2278685E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1501485 magnetization
Broyden mixing:
rms(total) = 0.32169E-01 rms(broyden)= 0.32062E-01
rms(prec ) = 0.39037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
2.7004 2.7004 1.0428 1.0428 1.0166 1.0166 0.5810 0.5810 0.3412 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21425.24104508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47289027
PAW double counting = 19076.76594437 -18932.34594282
entropy T*S EENTRO = 0.05072870
eigenvalues EBANDS = -2167.25703008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06323440 eV
energy without entropy = -383.11396310 energy(sigma->0) = -383.08014397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4098538E-02 (-0.9517727E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1472327 magnetization
Broyden mixing:
rms(total) = 0.24224E-01 rms(broyden)= 0.24119E-01
rms(prec ) = 0.30262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
3.3141 2.5111 1.1114 1.1114 0.9833 0.9833 0.9458 0.5986 0.5986 0.3115
0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21431.67501097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54200585
PAW double counting = 19065.43961833 -18921.01423884
entropy T*S EENTRO = 0.05013862
eigenvalues EBANDS = -2160.90106617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06733294 eV
energy without entropy = -383.11747156 energy(sigma->0) = -383.08404581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6127364E-02 (-0.3531928E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1465480 magnetization
Broyden mixing:
rms(total) = 0.12730E-01 rms(broyden)= 0.12709E-01
rms(prec ) = 0.17322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
3.9201 2.4731 2.0448 1.1606 1.0447 1.0447 0.8501 0.8501 0.5883 0.5883
0.3150 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21440.46953123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62685451
PAW double counting = 19051.72061218 -18907.28611353
entropy T*S EENTRO = 0.05007888
eigenvalues EBANDS = -2152.20658135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07346030 eV
energy without entropy = -383.12353918 energy(sigma->0) = -383.09015326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1331517E-01 (-0.5753609E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1455005 magnetization
Broyden mixing:
rms(total) = 0.22792E-01 rms(broyden)= 0.22757E-01
rms(prec ) = 0.25727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
4.9078 2.5479 2.3692 1.1526 0.9206 0.9206 0.9882 0.9882 0.8314 0.6158
0.6158 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21450.18592985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69024288
PAW double counting = 19040.61864977 -18896.18314510
entropy T*S EENTRO = 0.04987173
eigenvalues EBANDS = -2142.56768516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08677547 eV
energy without entropy = -383.13664720 energy(sigma->0) = -383.10339938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7373377E-02 (-0.7256843E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1468373 magnetization
Broyden mixing:
rms(total) = 0.11761E-01 rms(broyden)= 0.11637E-01
rms(prec ) = 0.13336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
5.4767 2.5899 2.3650 1.2821 1.0919 1.0919 0.9471 0.8546 0.8546 0.6112
0.6112 0.5217 0.3146 0.3146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21454.71785357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70337025
PAW double counting = 19034.40407124 -18889.96629492
entropy T*S EENTRO = 0.05101550
eigenvalues EBANDS = -2138.05967760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09414885 eV
energy without entropy = -383.14516435 energy(sigma->0) = -383.11115402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4961246E-02 (-0.8596247E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1470224 magnetization
Broyden mixing:
rms(total) = 0.10455E-01 rms(broyden)= 0.10449E-01
rms(prec ) = 0.11640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
5.5178 2.5198 2.5198 1.2028 1.2028 1.0534 1.0534 0.6359 0.6359 0.7450
0.7450 0.7110 0.7110 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21456.09505251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70099322
PAW double counting = 19034.50457723 -18890.06548218
entropy T*S EENTRO = 0.05059233
eigenvalues EBANDS = -2136.68595844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09911010 eV
energy without entropy = -383.14970242 energy(sigma->0) = -383.11597420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3975042E-02 (-0.2348146E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1468304 magnetization
Broyden mixing:
rms(total) = 0.71789E-02 rms(broyden)= 0.71776E-02
rms(prec ) = 0.81347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
6.2204 2.7694 2.4580 1.5377 1.5377 1.1482 0.9631 0.9631 0.8792 0.8123
0.8123 0.6185 0.6185 0.6227 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21456.65036849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69941976
PAW double counting = 19040.57804062 -18896.13937481
entropy T*S EENTRO = 0.05040246
eigenvalues EBANDS = -2136.13242492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10308514 eV
energy without entropy = -383.15348759 energy(sigma->0) = -383.11988596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6939926E-02 (-0.6725755E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1464100 magnetization
Broyden mixing:
rms(total) = 0.33990E-02 rms(broyden)= 0.33572E-02
rms(prec ) = 0.38489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
6.7860 3.0996 2.2468 2.2468 1.1795 1.1795 1.0431 1.0431 0.8084 0.8084
0.9266 0.8486 0.6194 0.6194 0.6007 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21457.72723685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68892525
PAW double counting = 19047.29391625 -18902.85429018
entropy T*S EENTRO = 0.05003463
eigenvalues EBANDS = -2135.05259441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11002506 eV
energy without entropy = -383.16005969 energy(sigma->0) = -383.12670327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2428739E-02 (-0.1181881E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1463207 magnetization
Broyden mixing:
rms(total) = 0.34238E-02 rms(broyden)= 0.34209E-02
rms(prec ) = 0.38009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
7.1512 3.3509 2.2559 2.2559 1.0981 1.0981 1.1745 1.1745 1.0476 1.0476
0.8169 0.8169 0.6179 0.6179 0.6422 0.6422 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.11792677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68496165
PAW double counting = 19047.91408062 -18903.47422660
entropy T*S EENTRO = 0.05000515
eigenvalues EBANDS = -2134.66056810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11245380 eV
energy without entropy = -383.16245895 energy(sigma->0) = -383.12912219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1625744E-02 (-0.8942742E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1462026 magnetization
Broyden mixing:
rms(total) = 0.26971E-02 rms(broyden)= 0.26964E-02
rms(prec ) = 0.30173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
7.3335 3.9472 2.2937 2.2937 1.2114 1.2114 1.2862 1.2289 1.0664 1.0664
0.6189 0.6189 0.8322 0.8322 0.7933 0.7933 0.5989 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.32727181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68272973
PAW double counting = 19047.52144847 -18903.08183891
entropy T*S EENTRO = 0.05009639
eigenvalues EBANDS = -2134.45046366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11407955 eV
energy without entropy = -383.16417594 energy(sigma->0) = -383.13077834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1354743E-02 (-0.8180566E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1462275 magnetization
Broyden mixing:
rms(total) = 0.78388E-03 rms(broyden)= 0.76609E-03
rms(prec ) = 0.96126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
7.7439 4.1679 2.4255 2.4255 1.4069 1.4069 1.2096 1.2096 0.9816 0.9816
0.9344 0.9344 0.8942 0.6188 0.6188 0.7702 0.7702 0.5938 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.44272226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68003854
PAW double counting = 19047.71328152 -18903.27404455
entropy T*S EENTRO = 0.05018322
eigenvalues EBANDS = -2134.33339102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11543429 eV
energy without entropy = -383.16561751 energy(sigma->0) = -383.13216203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6609179E-03 (-0.2208852E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1462701 magnetization
Broyden mixing:
rms(total) = 0.61723E-03 rms(broyden)= 0.61619E-03
rms(prec ) = 0.74444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
8.0039 4.6874 2.5833 2.5833 1.5352 1.5352 1.2509 1.2509 1.0982 0.6189
0.6189 0.9885 0.9885 0.8679 0.8903 0.8903 0.7998 0.7998 0.5930 0.3147
0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.51058042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67871080
PAW double counting = 19047.28138683 -18902.84183160
entropy T*S EENTRO = 0.05016867
eigenvalues EBANDS = -2134.26516973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11609521 eV
energy without entropy = -383.16626388 energy(sigma->0) = -383.13281810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4703093E-03 (-0.1732968E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1462884 magnetization
Broyden mixing:
rms(total) = 0.28881E-03 rms(broyden)= 0.28803E-03
rms(prec ) = 0.37174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6351
8.3609 5.2667 2.9747 2.4782 2.0059 1.3256 1.3256 1.2537 1.2537 1.0380
1.0380 0.6189 0.6189 0.9308 0.9308 0.8770 0.8770 0.7869 0.7869 0.5940
0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.55016923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67830597
PAW double counting = 19046.92136555 -18902.48172007
entropy T*S EENTRO = 0.05014267
eigenvalues EBANDS = -2134.22571066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11656552 eV
energy without entropy = -383.16670819 energy(sigma->0) = -383.13327974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2163710E-03 (-0.6582434E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1462660 magnetization
Broyden mixing:
rms(total) = 0.17999E-03 rms(broyden)= 0.17969E-03
rms(prec ) = 0.23333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
8.4768 5.5717 3.0759 2.5137 2.1705 1.3818 1.3818 1.2889 1.2889 1.3840
1.0346 1.0346 0.6189 0.6189 0.8895 0.8895 0.7989 0.7989 0.8567 0.8567
0.5935 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.58936158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67897151
PAW double counting = 19046.75419745 -18902.31465869
entropy T*S EENTRO = 0.05014471
eigenvalues EBANDS = -2134.18729554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11678189 eV
energy without entropy = -383.16692660 energy(sigma->0) = -383.13349679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1022684E-03 (-0.3402724E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1462573 magnetization
Broyden mixing:
rms(total) = 0.17502E-03 rms(broyden)= 0.17475E-03
rms(prec ) = 0.20983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
8.5897 6.0161 3.4387 2.4570 2.4570 1.9298 1.3339 1.3339 1.1441 1.1441
1.1674 1.1674 0.6189 0.6189 1.0536 0.8883 0.8883 0.7958 0.7958 0.8763
0.8763 0.3147 0.3147 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.60088116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67884333
PAW double counting = 19046.66243942 -18902.22296047
entropy T*S EENTRO = 0.05014615
eigenvalues EBANDS = -2134.17569167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11688416 eV
energy without entropy = -383.16703030 energy(sigma->0) = -383.13359954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5339981E-04 (-0.2198292E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1462601 magnetization
Broyden mixing:
rms(total) = 0.10934E-03 rms(broyden)= 0.10909E-03
rms(prec ) = 0.12434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
8.6343 6.2375 3.7951 2.6348 2.4380 1.5476 1.5476 1.7185 1.2367 1.2367
1.3736 0.6189 0.6189 1.1201 1.0063 1.0063 0.8918 0.8918 0.7944 0.7944
0.8778 0.8778 0.3147 0.3147 0.5938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.61296830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67881253
PAW double counting = 19046.66734694 -18902.22786836
entropy T*S EENTRO = 0.05015137
eigenvalues EBANDS = -2134.16363198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11693756 eV
energy without entropy = -383.16708892 energy(sigma->0) = -383.13365468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2035890E-04 (-0.1091936E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1462674 magnetization
Broyden mixing:
rms(total) = 0.14965E-03 rms(broyden)= 0.14921E-03
rms(prec ) = 0.16759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7460
8.7089 6.5036 4.2159 2.5411 2.5411 1.8095 1.8095 1.3140 1.3140 1.2677
1.2677 1.3707 0.6189 0.6189 1.0232 1.0232 1.0471 0.9159 0.9159 0.7932
0.7932 0.8795 0.8795 0.3147 0.3147 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.62144552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67880969
PAW double counting = 19046.61766800 -18902.17817398
entropy T*S EENTRO = 0.05015630
eigenvalues EBANDS = -2134.15519265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11695792 eV
energy without entropy = -383.16711422 energy(sigma->0) = -383.13367668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1084802E-04 (-0.6027659E-07)
number of electron 183.9999951 magnetization
augmentation part 6.1462671 magnetization
Broyden mixing:
rms(total) = 0.52633E-04 rms(broyden)= 0.52370E-04
rms(prec ) = 0.58645E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
8.7831 6.7347 4.4112 2.7918 2.4772 2.0706 1.4995 1.4995 1.2681 1.2681
1.3067 1.3067 0.3147 0.3147 0.6189 0.6189 1.1824 1.0319 1.0319 1.0639
0.8932 0.8932 0.7938 0.7938 0.8464 0.8464 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.62472943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67881983
PAW double counting = 19046.60809737 -18902.16859179
entropy T*S EENTRO = 0.05015093
eigenvalues EBANDS = -2134.15193594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11696876 eV
energy without entropy = -383.16711970 energy(sigma->0) = -383.13368574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3867593E-05 (-0.2174288E-07)
number of electron 183.9999951 magnetization
augmentation part 6.1462671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15102.24951465
-Hartree energ DENC = -21458.62560067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67881750
PAW double counting = 19046.65872486 -18902.21922081
entropy T*S EENTRO = 0.05015081
eigenvalues EBANDS = -2134.15106457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11697263 eV
energy without entropy = -383.16712344 energy(sigma->0) = -383.13368957
--------------------------------------------------------------------------------------------------------
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 -57.5700 2 -57.4074 3 -57.9542 4 -57.6300 5 -57.5513
6 -58.0301 7 -93.0529 8 -93.5079 9 -93.0268 10 -92.7188
11 -92.7449 12 -93.1716 13 -93.5864 14 -93.1389 15 -92.8150
16 -92.7829 17 -79.3479 18 -79.6958 19 -80.4204 20 -80.2389
21 -79.5562 22 -79.8263 23 -80.5037 24 -80.3120 25 -71.9652
26 -72.1782 27 -72.2558 28 -71.9318 29 -72.1625 30 -72.2903
31 -41.6912 32 -41.5959 33 -43.3947 34 -41.2012 35 -41.1569
36 -41.2667 37 -41.7506 38 -41.7854 39 -41.7181 40 -44.7470
41 -44.6872 42 -39.7139 43 -39.7069 44 -39.6992 45 -39.7873
46 -39.6814 47 -39.7559 48 -42.9018 49 -42.9208 50 -42.7771
51 -42.9472 52 -41.7710 53 -41.7000 54 -43.5244 55 -41.6752
56 -41.5979 57 -41.5301 58 -41.8240 59 -41.8521 60 -41.7982
61 -44.8171 62 -44.7575 63 -39.9244 64 -39.8168 65 -39.8272
66 -39.7834 67 -39.7553 68 -39.8001 69 -42.8730 70 -42.8709
71 -43.0319 72 -43.0533
E-fermi : -5.1743 XC(G=0): -1.0216 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0673 2.00000
2 -25.0005 2.00000
3 -24.5285 2.00000
4 -24.4456 2.00000
5 -24.1685 2.00000
6 -24.0469 2.00000
7 -23.6551 2.00000
8 -23.5141 2.00000
9 -20.6051 2.00000
10 -20.5180 2.00000
11 -20.3456 2.00000
12 -20.2941 2.00000
13 -19.5777 2.00000
14 -19.5599 2.00000
15 -17.3418 2.00000
16 -17.2140 2.00000
17 -16.9360 2.00000
18 -16.6850 2.00000
19 -16.5039 2.00000
20 -16.2608 2.00000
21 -13.7323 2.00000
22 -13.5879 2.00000
23 -13.3873 2.00000
24 -13.2247 2.00000
25 -12.8438 2.00000
26 -12.7562 2.00000
27 -12.5748 2.00000
28 -12.5071 2.00000
29 -12.2749 2.00000
30 -12.1337 2.00000
31 -11.7035 2.00000
32 -11.6190 2.00000
33 -11.4437 2.00000
34 -11.3189 2.00000
35 -11.2720 2.00000
36 -11.1451 2.00000
37 -10.5834 2.00000
38 -10.5332 2.00000
39 -10.2623 2.00000
40 -10.1713 2.00000
41 -10.0710 2.00000
42 -9.9110 2.00000
43 -9.8731 2.00000
44 -9.7713 2.00000
45 -9.6945 2.00000
46 -9.6765 2.00000
47 -9.6468 2.00000
48 -9.5401 2.00000
49 -9.4388 2.00000
50 -9.4263 2.00000
51 -9.3489 2.00000
52 -9.2484 2.00000
53 -9.1631 2.00000
54 -9.0876 2.00000
55 -9.0685 2.00000
56 -8.9222 2.00000
57 -8.8338 2.00000
58 -8.7019 2.00000
59 -8.6409 2.00000
60 -8.6299 2.00000
61 -8.4975 2.00000
62 -8.4543 2.00000
63 -8.2080 2.00000
64 -8.1657 2.00000
65 -8.1247 2.00000
66 -8.0531 2.00000
67 -7.9147 2.00000
68 -7.9085 2.00000
69 -7.8528 2.00000
70 -7.7777 2.00000
71 -7.5585 2.00000
72 -7.4552 2.00000
73 -7.4399 2.00000
74 -7.3392 2.00000
75 -7.2064 2.00000
76 -7.1196 2.00000
77 -7.0339 2.00000
78 -7.0110 2.00000
79 -6.8847 2.00000
80 -6.8353 2.00000
81 -6.8112 2.00000
82 -6.7178 2.00000
83 -6.7076 2.00000
84 -6.5425 2.00000
85 -6.1446 2.00000
86 -6.0605 2.00000
87 -5.9289 2.00000
88 -5.8750 2.00001
89 -5.3858 2.06020
90 -5.3643 2.03823
91 -5.3494 2.01372
92 -5.3057 1.88784
93 -0.8340 -0.00000
94 -0.7532 -0.00000
95 -0.3916 -0.00000
96 -0.2822 -0.00000
97 -0.1850 -0.00000
98 -0.1047 -0.00000
99 -0.0356 -0.00000
100 0.0145 -0.00000
101 0.1614 0.00000
102 0.2616 0.00000
103 0.2825 0.00000
104 0.3507 0.00000
105 0.3905 0.00000
106 0.4170 0.00000
107 0.5261 0.00000
108 0.5594 0.00000
109 0.5857 0.00000
110 0.6272 0.00000
111 0.6742 0.00000
112 0.6804 0.00000
113 0.6976 0.00000
114 0.7160 0.00000
115 0.7560 0.00000
116 0.8002 0.00000
117 0.8139 0.00000
118 0.8316 0.00000
119 0.8562 0.00000
120 0.8723 0.00000
121 0.9144 0.00000
122 0.9279 0.00000
123 0.9614 0.00000
124 1.0654 0.00000
125 1.0832 0.00000
126 1.0876 0.00000
127 1.1058 0.00000
128 1.1443 0.00000
129 1.1527 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.204 -0.036 0.015 0.032 -0.006
-3.071 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.204 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.034 -0.004 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 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 0.006 -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 4902.18715 4468.13210 5731.91760 705.71033 -465.74047 1263.39834
Hartree 6848.16690 6606.60931 8003.84962 607.05089 -395.47355 1218.67627
E(xc) -724.15175 -724.58262 -724.36555 0.28486 -0.30551 0.07350
Local -13739.48658-13064.71690-15705.73483 -1305.59238 839.61589 -2484.57306
n-local -64.47912 -62.47579 -64.41318 -0.76912 -0.11136 -2.92326
augment 10.81819 10.17185 10.06748 -0.31546 1.42794 0.04603
Kinetic 2747.39512 2743.71926 2726.17946 -5.52995 21.25528 5.95362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7873473 -10.3800467 -9.7366499 0.8391651 0.6682190 0.6514563
in kB -1.2082815 -1.8478528 -1.7333155 0.1493879 0.1189562 0.1159721
external PRESSURE = -1.5964833 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.295E+02 0.103E+03 -.112E+01 0.136E+01 0.329E+01 0.355E-05 -.349E-04 -.604E-06
0.617E+02 0.183E+03 0.283E+02 -.614E+02 -.180E+03 -.280E+02 -.302E+00 -.304E+01 -.248E+00 0.406E-04 0.290E-04 0.281E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.254E+00 0.229E-04 0.542E-04 0.227E-04
-.138E+03 -.341E+02 -.105E+03 0.135E+03 0.343E+02 0.102E+03 0.285E+01 -.757E-01 0.262E+01 -.363E-04 0.106E-04 -.413E-04
0.517E+02 -.759E+02 -.109E+03 -.488E+02 0.758E+02 0.108E+03 -.346E+01 0.675E+00 0.773E+00 0.228E-04 0.339E-04 -.238E-04
0.502E+02 -.154E+03 -.631E+02 -.480E+02 0.152E+03 0.618E+02 -.222E+01 0.164E+01 0.125E+01 0.188E-04 -.120E-03 0.372E-04
0.889E+02 0.549E+02 -.990E+00 -.910E+02 -.568E+02 -.635E+00 0.216E+01 0.183E+01 0.160E+01 0.437E-04 -.141E-04 0.766E-05
0.120E+03 0.232E+02 -.214E+02 -.120E+03 -.260E+02 0.231E+02 0.164E+00 0.283E+01 -.166E+01 0.502E-04 -.525E-04 0.520E-04
-.133E+02 -.159E+03 0.262E+02 0.149E+02 0.162E+03 -.276E+02 -.158E+01 -.244E+01 0.131E+01 0.103E-03 -.847E-04 0.618E-04
-.358E+02 0.104E+03 0.787E+02 0.370E+02 -.104E+03 -.799E+02 -.892E+00 0.335E-01 0.119E+01 -.147E-03 0.344E-04 0.357E-04
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-.510E+02 -.547E+02 -.418E+02 0.493E+02 0.576E+02 0.434E+02 0.213E+01 -.280E+01 -.188E+01 -.182E-05 0.103E-04 -.458E-04
-.459E+02 -.920E+02 -.554E+02 0.439E+02 0.916E+02 0.580E+02 0.197E+01 0.370E+00 -.270E+01 -.516E-04 -.131E-03 0.261E-05
-.218E+03 0.103E+03 0.515E+02 0.220E+03 -.105E+03 -.530E+02 -.182E+01 0.259E+01 0.148E+01 0.499E-04 0.452E-04 -.178E-04
0.462E+02 0.106E+03 0.904E+02 -.480E+02 -.107E+03 -.923E+02 0.167E+01 0.941E+00 0.194E+01 -.593E-04 0.715E-04 0.434E-04
0.651E+02 0.117E+03 -.107E+03 -.665E+02 -.118E+03 0.109E+03 0.165E+01 0.153E+00 -.125E+01 -.131E-04 0.357E-05 -.664E-04
-.788E+02 -.650E+02 0.263E+03 0.115E+03 0.623E+02 -.273E+03 -.360E+02 0.269E+01 0.104E+02 0.700E-04 -.575E-04 0.478E-04
0.856E+02 -.559E+02 -.103E+03 -.926E+02 0.531E+02 0.121E+03 0.690E+01 0.276E+01 -.176E+02 0.151E-03 -.648E-04 0.334E-04
0.698E+02 -.111E+03 0.243E+03 -.360E+02 0.103E+03 -.242E+03 -.338E+02 0.868E+01 -.172E+01 -.696E-05 -.115E-03 0.423E-04
0.239E+03 -.228E+03 -.519E+02 -.223E+03 0.261E+03 0.433E+02 -.158E+02 -.332E+02 0.857E+01 0.162E-04 -.175E-03 0.114E-03
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-.314E+03 -.174E+03 -.275E+02 0.341E+03 0.160E+03 0.410E+01 -.264E+02 0.139E+02 0.233E+02 -.161E-03 -.164E-03 0.408E-04
0.110E+02 0.527E+02 -.110E+02 -.116E+02 -.541E+02 0.121E+02 0.109E+00 0.130E+01 -.975E+00 -.312E-04 0.311E-04 0.108E-04
0.104E+03 0.418E+02 -.207E+03 -.103E+03 -.571E+02 0.210E+03 -.103E+01 0.153E+02 -.328E+01 0.182E-04 0.867E-04 -.115E-03
0.427E+02 -.124E+03 0.858E+02 -.575E+02 0.125E+03 -.920E+02 0.153E+02 -.600E+00 0.615E+01 -.131E-03 -.399E-04 -.627E-05
-.525E+02 0.137E+03 0.146E+01 0.514E+02 -.138E+03 -.142E+01 0.996E+00 0.721E+00 -.344E+00 0.534E-05 0.406E-04 -.347E-04
-.762E+02 0.825E+02 -.215E+03 0.629E+02 -.878E+02 0.220E+03 0.133E+02 0.533E+01 -.556E+01 0.684E-04 0.195E-04 -.102E-03
-.778E+02 0.187E+03 0.103E+03 0.640E+02 -.189E+03 -.109E+03 0.139E+02 0.141E+01 0.616E+01 0.205E-04 0.865E-04 0.705E-04
0.449E+02 0.278E+02 -.719E+02 -.465E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.587E-06 0.706E-05 -.135E-05
0.101E+02 -.738E+02 -.428E+02 -.900E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.246E-05 -.228E-04 0.495E-05
0.464E+02 -.463E+02 0.777E+02 -.526E+02 0.497E+02 -.816E+02 0.614E+01 -.335E+01 0.395E+01 0.358E-04 -.243E-04 0.190E-04
0.276E+02 0.634E+02 -.495E+02 -.283E+02 -.657E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.170E-04 0.544E-05 -.521E-05
-.350E+02 0.602E+02 0.341E+02 0.396E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.196E+01 0.375E-05 0.152E-05 0.153E-04
0.504E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.176E-04 0.338E-05 0.937E-05
0.726E+02 0.144E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.141E-04 0.922E-05 -.168E-04
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.872E-05 0.424E-05 0.347E-04
0.379E+01 0.677E+02 0.277E+02 -.543E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.221E-04 -.993E-05 -.755E-05
0.651E+02 -.601E+02 0.934E+02 -.697E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.567E+01 -.600E-05 -.840E-05 -.138E-04
0.114E+03 0.193E+00 -.450E+02 -.121E+03 -.206E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.348E-04 -.265E-04 0.388E-04
-.948E+01 -.347E+02 0.496E+02 0.105E+02 0.355E+02 -.525E+02 -.103E+01 -.879E+00 0.287E+01 0.118E-04 -.109E-04 0.248E-04
0.106E+02 -.632E+02 -.276E+02 -.106E+02 0.656E+02 0.295E+02 0.649E-01 -.245E+01 -.189E+01 0.143E-04 -.237E-04 -.802E-07
-.770E+01 0.406E+02 -.919E+01 0.914E+01 -.425E+02 0.107E+02 -.150E+01 0.203E+01 -.160E+01 -.308E-04 0.491E-05 -.509E-05
-.389E+01 0.235E+02 0.592E+02 0.406E+01 -.245E+02 -.626E+02 -.230E+00 0.696E+00 0.310E+01 -.170E-04 0.720E-05 0.130E-04
0.278E+02 0.604E+02 -.194E+01 -.297E+02 -.625E+02 0.701E+00 0.192E+01 0.205E+01 0.125E+01 0.152E-04 0.709E-05 -.165E-04
-.140E+02 0.447E+02 -.332E+02 0.164E+02 -.461E+02 0.344E+02 -.246E+01 0.146E+01 -.122E+01 -.993E-05 0.143E-04 -.367E-04
0.876E+02 -.192E+02 -.267E+02 -.944E+02 0.215E+02 0.256E+02 0.676E+01 -.226E+01 0.113E+01 -.184E-04 0.182E-04 -.129E-04
-.173E+02 -.433E+02 -.798E+02 0.207E+02 0.476E+02 0.846E+02 -.339E+01 -.423E+01 -.475E+01 0.109E-04 0.308E-04 0.122E-05
-.371E+02 -.374E+02 0.682E+02 0.418E+02 0.392E+02 -.723E+02 -.509E+01 -.206E+01 0.414E+01 -.199E-04 -.223E-06 -.302E-05
0.946E+01 -.554E+02 -.585E+02 -.876E+01 0.584E+02 0.644E+02 -.124E+01 -.319E+01 -.616E+01 -.225E-04 -.834E-05 -.126E-04
-.225E+02 -.114E+02 -.863E+02 0.219E+02 0.115E+02 0.915E+02 0.569E+00 -.102E+00 -.521E+01 -.948E-05 0.644E-05 -.121E-04
-.958E+02 0.157E+02 -.776E+01 0.101E+03 -.175E+02 0.691E+01 -.492E+01 0.184E+01 0.845E+00 -.260E-04 0.337E-05 -.909E-05
-.386E+02 -.630E+02 0.755E+02 0.415E+02 0.696E+02 -.782E+02 -.300E+01 -.674E+01 0.284E+01 -.140E-04 -.382E-04 0.144E-05
0.126E+02 -.561E+01 -.858E+02 -.127E+02 0.447E+01 0.922E+02 0.364E+00 0.116E+01 -.559E+01 -.139E-05 0.160E-04 -.117E-04
0.296E+02 0.255E+02 -.492E+00 -.326E+02 -.297E+02 -.192E+01 0.310E+01 0.398E+01 0.242E+01 0.131E-05 0.160E-04 -.245E-05
0.377E+02 -.695E+02 -.109E+02 -.397E+02 0.736E+02 0.101E+02 0.224E+01 -.448E+01 0.938E+00 0.571E-05 -.143E-04 0.343E-05
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.877E+02 -.162E+02 0.172E+00 -.493E+01 0.214E+01 -.208E-06 -.201E-04 0.517E-05
0.333E+01 -.364E+02 -.737E+02 -.311E+01 0.370E+02 0.790E+02 -.228E+00 -.556E+00 -.532E+01 0.818E-06 -.203E-04 0.417E-04
0.612E+02 -.166E+02 -.273E+00 -.659E+02 0.143E+02 -.827E+00 0.473E+01 0.231E+01 0.110E+01 -.128E-04 -.331E-04 0.383E-05
-.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.920E+02 -.206E+01 -.626E+01 0.502E+01 -.868E-06 -.222E-04 -.214E-04
-.384E+02 -.907E+02 -.711E+02 0.387E+02 0.968E+02 0.768E+02 -.353E+00 -.606E+01 -.569E+01 -.147E-04 0.601E-05 0.483E-04
-.487E+02 0.154E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.736E+00 0.149E+00 0.298E+01 0.146E-04 0.107E-04 -.868E-06
-.733E+02 0.259E+02 -.192E+02 0.757E+02 -.267E+02 0.209E+02 -.243E+01 0.830E+00 -.170E+01 0.107E-04 -.119E-05 -.927E-05
0.358E+02 0.466E+02 0.101E+01 -.384E+02 -.479E+02 -.249E-01 0.264E+01 0.131E+01 -.979E+00 -.218E-04 0.419E-05 0.606E-05
0.509E+01 0.300E+01 0.542E+02 -.561E+01 -.127E+01 -.566E+02 0.549E+00 -.178E+01 0.245E+01 -.832E-05 0.163E-04 0.316E-05
0.324E+02 -.721E+00 -.314E+02 -.348E+02 0.281E+01 0.316E+02 0.233E+01 -.204E+01 -.235E+00 -.102E-04 0.788E-05 -.159E-04
0.164E+02 0.593E+02 -.260E+02 -.175E+02 -.621E+02 0.265E+02 0.108E+01 0.287E+01 -.430E+00 -.304E-05 -.482E-05 -.205E-04
-.302E+02 -.572E+02 -.564E+02 0.315E+02 0.639E+02 0.580E+02 -.129E+01 -.681E+01 -.168E+01 0.759E-05 0.294E-04 -.919E-05
-.771E+02 0.577E+02 -.455E+02 0.826E+02 -.617E+02 0.470E+02 -.561E+01 0.411E+01 -.149E+01 0.256E-04 -.887E-05 -.201E-04
-.716E+02 0.122E+02 0.653E+02 0.769E+02 -.107E+02 -.701E+02 -.518E+01 -.155E+01 0.479E+01 0.387E-04 0.311E-04 -.133E-04
-.363E+02 0.841E+02 -.329E+02 0.383E+02 -.896E+02 0.373E+02 -.197E+01 0.541E+01 -.435E+01 0.119E-04 -.850E-05 0.379E-04
-----------------------------------------------------------------------------------------------
0.366E+02 -.593E+02 -.316E+02 0.711E-14 0.270E-12 -.298E-12 -.366E+02 0.593E+02 0.316E+02 0.100E-03 -.562E-03 -.676E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54417 10.52656 4.96568 0.030374 -0.004700 -0.015229
8.10437 7.92347 4.23256 0.014729 -0.008417 0.019194
4.19837 9.10190 3.48462 0.006646 -0.003374 -0.003822
19.26468 12.79029 7.22246 0.165619 0.117113 0.057844
16.43501 11.65037 7.29536 -0.483064 0.539500 -0.415841
17.76275 15.53255 7.22290 -0.010752 -0.021325 0.002635
8.16348 9.78722 4.33942 -0.007147 0.000776 -0.022434
5.14443 10.69669 3.75040 0.000827 -0.023158 -0.002913
10.90798 10.76882 5.47866 -0.002655 0.085107 -0.029663
13.54672 9.46465 5.46934 0.308585 -0.182599 0.038177
11.33387 8.43149 7.35132 0.095255 -0.128399 -0.114918
18.09058 11.51749 6.51885 0.475666 0.116501 -0.297747
19.19116 14.52291 6.55295 -0.050526 -0.014320 -0.063265
18.98208 8.45798 6.45155 0.118144 0.154237 0.067788
17.04503 6.42392 5.39520 -0.137512 0.278195 0.057283
16.87707 7.35084 8.30817 0.239320 0.014219 0.445627
8.54097 10.44814 2.87134 -0.002628 -0.014078 -0.002395
9.36349 10.19396 5.40212 -0.045999 -0.016263 0.003304
5.87952 11.21402 2.33669 0.005199 0.005498 0.006105
4.08429 11.91723 4.15488 -0.007783 0.022170 0.007809
17.99726 11.67921 4.86230 -0.027146 0.115283 0.256065
18.66667 10.02133 6.86987 0.092825 -0.221786 -0.017138
19.05925 14.30704 4.89396 0.014715 0.020863 0.024218
20.61672 15.35065 6.78682 0.046649 0.019344 -0.007687
11.94936 9.51165 6.10416 -0.474109 -0.111086 0.171693
10.46401 9.18349 8.62665 -0.051936 0.035124 0.068346
14.14079 11.07625 5.51427 0.486510 0.764335 -0.123711
17.62724 7.42048 6.73007 -0.079174 -0.170166 -0.303860
17.94383 7.72622 9.62322 -0.045556 -0.023252 -0.125225
18.08790 5.17830 4.83481 0.048101 -0.080400 -0.050012
6.19734 9.95392 5.84249 -0.009435 -0.004166 0.010801
6.78087 11.54261 5.32805 0.001059 0.010663 0.001774
7.77547 10.85061 2.40998 -0.000653 0.000276 -0.003431
7.94992 7.46330 5.22011 -0.002386 -0.003648 0.001401
9.05609 7.54208 3.83161 -0.004433 0.002972 0.001733
7.30137 7.58077 3.56271 -0.006789 0.003495 -0.006042
3.40290 9.22555 2.73363 0.001419 0.001274 0.001460
3.73222 8.74671 4.41742 0.001503 0.005927 -0.003619
4.87079 8.30563 3.13023 -0.006611 0.003591 0.003258
5.32451 11.67462 1.68820 -0.011112 0.009398 -0.009939
3.23273 11.67135 4.54569 -0.011982 -0.011821 0.008590
11.39843 11.17021 4.13178 -0.012243 -0.008146 -0.011142
10.87361 11.94658 6.39421 0.008281 -0.011091 0.007660
14.30457 8.44188 6.27721 -0.065014 0.118740 -0.104477
13.64813 9.13054 4.03698 -0.064864 -0.227715 -0.322658
10.39433 7.44523 6.74107 0.006631 0.018791 0.014462
12.52264 7.74328 7.93353 -0.027183 0.023509 -0.009288
9.51705 9.51373 8.46231 -0.051305 0.010653 -0.009176
10.94336 9.79128 9.28524 0.021509 0.029279 0.041353
14.91457 11.37289 4.89726 -0.482766 -0.302816 0.033991
14.32604 11.52713 6.41653 -0.544330 -0.145254 -0.298529
19.13619 12.82054 8.31938 0.011030 -0.009000 -0.040818
20.28440 12.41589 7.03776 0.119459 0.025585 -0.000931
18.37650 12.52694 4.53398 -0.087440 -0.135050 0.070173
16.38289 11.44320 8.35059 0.220638 0.025918 0.802559
15.82474 10.88275 6.81930 0.087063 -0.249065 0.014974
15.94345 12.63077 7.08573 0.289096 -0.346339 0.171075
17.73956 16.54072 6.78165 0.005747 0.005408 -0.002220
17.82389 15.64275 8.31707 -0.000119 0.005074 0.000612
16.80003 15.04954 6.99476 0.015940 0.008735 0.004815
19.30138 15.05577 4.32532 -0.006666 -0.021115 0.010515
20.62875 16.05121 7.45575 0.000951 0.018067 0.011856
19.33152 8.36079 5.00058 -0.017003 -0.004638 0.008139
20.16110 8.05492 7.27435 -0.017703 0.012602 -0.018919
15.78609 5.79431 5.88933 0.029483 -0.006092 0.005954
16.79325 7.29119 4.20306 0.026683 -0.050916 0.070494
15.77158 8.33887 8.42000 -0.064508 0.045712 0.010576
16.36934 5.96191 8.49890 -0.016923 -0.007935 -0.023342
18.13897 8.70052 9.85162 -0.018943 -0.113339 -0.029513
18.75586 7.14225 9.82421 -0.100529 0.077623 -0.036435
18.82643 5.40071 4.17367 0.038246 0.010510 -0.045518
18.37442 4.42546 5.45327 0.023024 -0.080602 0.037538
-----------------------------------------------------------------------------------
total drift: -0.062354 -0.016675 -0.010858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1169726306 eV
energy without entropy= -383.1671234421 energy(sigma->0) = -383.13368957
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.498 0.013 2.184
5 0.677 1.530 0.018 2.225
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.267 1.906
10 0.682 1.002 0.249 1.932
11 0.679 0.982 0.236 1.898
12 0.667 0.972 0.342 1.982
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.274 1.913
15 0.679 0.980 0.236 1.894
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.941 0.010 4.195
22 1.234 2.979 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.974 2.203 0.006 3.183
26 0.963 2.239 0.014 3.217
27 0.972 2.223 0.014 3.209
28 0.975 2.199 0.006 3.179
29 0.961 2.231 0.014 3.206
30 0.964 2.239 0.014 3.217
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 0.154 0.001 0.000 0.154
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.157 0.004 0.000 0.161
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.166 0.002 0.000 0.168
56 0.163 0.003 0.000 0.166
57 0.159 0.002 0.000 0.161
58 0.161 0.002 0.000 0.164
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 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.83 3.05 92.00
total amount of memory used by VASP MPI-rank0 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 715.219
User time (sec): 638.366
System time (sec): 76.853
Elapsed time (sec): 716.764
Maximum memory used (kb): 1303424.
Average memory used (kb): N/A
Minor page faults: 387316
Major page faults: 0
Voluntary context switches: 13081