iterations/neb0_image07_iter61_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:47:42
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 0.222 0.526 0.337- 31 1.10 32 1.11 8 1.84 7 1.87
2 0.275 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.145 0.454 0.240- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.656 0.643 0.475- 52 1.10 53 1.15 12 1.90 13 1.91
5 0.567 0.579 0.527- 57 1.10 56 1.11 55 1.17 12 1.86
6 0.589 0.775 0.473- 59 1.10 60 1.11 58 1.11 13 1.93
7 0.275 0.488 0.296- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.362 0.535 0.370- 42 1.48 43 1.52 18 1.61 25 1.73
10 0.442 0.468 0.338- 44 1.50 45 1.58 25 1.72 27 1.74
11 0.380 0.418 0.495- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.612 0.579 0.443- 22 1.64 21 1.65 5 1.86 4 1.90
13 0.641 0.729 0.428- 23 1.68 24 1.70 4 1.91 6 1.93
14 0.631 0.423 0.423- 63 1.49 64 1.50 22 1.65 28 1.76
15 0.563 0.323 0.352- 66 1.48 65 1.50 30 1.73 28 1.80
16 0.559 0.367 0.548- 68 1.49 67 1.51 29 1.72 28 1.76
17 0.288 0.517 0.196- 33 0.98 7 1.66
18 0.310 0.515 0.372- 9 1.61 7 1.65
19 0.200 0.562 0.164- 40 0.97 8 1.68
20 0.140 0.594 0.288- 41 0.97 8 1.67
21 0.588 0.591 0.346- 54 0.97 12 1.65
22 0.632 0.503 0.452- 12 1.64 14 1.65
23 0.632 0.718 0.318- 61 0.98 13 1.68
24 0.685 0.782 0.437- 62 0.98 13 1.70
25 0.394 0.466 0.401- 10 1.72 9 1.73 11 1.75
26 0.353 0.457 0.582- 49 1.02 48 1.02 11 1.73
27 0.443 0.552 0.308- 50 1.00 51 1.18 10 1.74
28 0.584 0.374 0.441- 14 1.76 16 1.76 15 1.80
29 0.595 0.386 0.634- 70 1.02 69 1.03 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.211 0.497 0.397- 1 1.10
32 0.232 0.576 0.362- 1 1.11
33 0.264 0.542 0.166- 17 0.98
34 0.270 0.371 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.248 0.378 0.246- 2 1.10
37 0.118 0.461 0.190- 3 1.10
38 0.129 0.438 0.302- 3 1.10
39 0.167 0.414 0.217- 3 1.10
40 0.181 0.584 0.121- 19 0.97
41 0.112 0.580 0.313- 20 0.97
42 0.377 0.556 0.280- 9 1.48
43 0.369 0.594 0.433- 9 1.52
44 0.481 0.452 0.398- 10 1.50
45 0.446 0.417 0.257- 10 1.58
46 0.349 0.364 0.466- 11 1.49
47 0.421 0.387 0.536- 11 1.50
48 0.322 0.475 0.574- 26 1.02
49 0.368 0.488 0.626- 26 1.02
50 0.473 0.570 0.315- 27 1.00
51 0.418 0.592 0.336- 27 1.18
52 0.648 0.648 0.547- 4 1.10
53 0.694 0.641 0.473- 4 1.15
54 0.600 0.623 0.304- 21 0.97
55 0.578 0.602 0.596- 5 1.17
56 0.555 0.527 0.535- 5 1.11
57 0.538 0.607 0.499- 5 1.10
58 0.587 0.826 0.444- 6 1.11
59 0.590 0.783 0.546- 6 1.10
60 0.556 0.752 0.458- 6 1.11
61 0.638 0.754 0.276- 23 0.98
62 0.684 0.810 0.491- 24 0.98
63 0.640 0.416 0.325- 14 1.49
64 0.669 0.398 0.478- 14 1.50
65 0.521 0.290 0.385- 15 1.50
66 0.555 0.366 0.273- 15 1.48
67 0.522 0.417 0.561- 16 1.51
68 0.541 0.298 0.559- 16 1.49
69 0.600 0.435 0.651- 29 1.03
70 0.623 0.358 0.649- 29 1.02
71 0.622 0.270 0.269- 30 1.02
72 0.606 0.220 0.352- 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)
0.221960720 0.525801820 0.337384060
0.274911040 0.394737260 0.291137280
0.144874130 0.454465850 0.239766990
0.655782090 0.643147330 0.474925980
0.566565470 0.579266440 0.527327790
0.589031590 0.775440490 0.472964310
0.274991210 0.488142500 0.295728540
0.175706660 0.534442150 0.257678460
0.362359120 0.534897310 0.370193820
0.442015940 0.468099990 0.337728370
0.380286970 0.417863090 0.494547910
0.612007610 0.578890040 0.443092540
0.640655110 0.729149590 0.428153270
0.631321650 0.423116250 0.423005560
0.562929700 0.323109000 0.351612150
0.559497810 0.366961260 0.547749360
0.288430690 0.517409810 0.195948470
0.310437410 0.514716070 0.371744770
0.200263910 0.562382160 0.164394170
0.140048090 0.594334390 0.287555700
0.587878520 0.590555550 0.345633370
0.631819460 0.502775010 0.452034040
0.632263430 0.718160520 0.318321510
0.684578380 0.782066950 0.437131080
0.394119170 0.466177370 0.400981950
0.353315370 0.456965280 0.582157760
0.442641610 0.551999310 0.308070230
0.583604720 0.373970570 0.441170810
0.595130570 0.385838680 0.633929230
0.597277690 0.259705060 0.313121510
0.211429090 0.497325160 0.396674800
0.231557770 0.575997680 0.361516570
0.264120850 0.541512420 0.166421210
0.269563840 0.371495920 0.356785040
0.306684640 0.375758740 0.264420190
0.248291830 0.377603800 0.245859370
0.118412770 0.460734730 0.189909880
0.129336110 0.437628080 0.302286070
0.166962880 0.414145420 0.216862710
0.181401590 0.583799210 0.120686190
0.112058250 0.580083320 0.313132670
0.376769400 0.556019790 0.279826630
0.368784000 0.593621540 0.433083630
0.480632170 0.451663010 0.397583120
0.446065310 0.417270640 0.257181850
0.348538980 0.364253980 0.466481840
0.420880310 0.386903280 0.535765160
0.321793140 0.474917060 0.573759840
0.368431870 0.488152130 0.626435270
0.473326490 0.570139400 0.315319180
0.417501660 0.592107230 0.336055360
0.648121060 0.647513930 0.546595730
0.693943560 0.641389620 0.473204870
0.600219080 0.622884740 0.303727690
0.577636940 0.601792010 0.595997020
0.554673740 0.526893050 0.534563780
0.538305080 0.606703000 0.498891860
0.587207770 0.826350860 0.443705360
0.589932850 0.782900640 0.545857480
0.556341670 0.752454970 0.457831730
0.637881030 0.754074190 0.275766870
0.684080100 0.810175980 0.490926280
0.639736370 0.416293390 0.325495830
0.669447440 0.397603410 0.477589810
0.521414470 0.289981980 0.385217210
0.554922680 0.365660950 0.272522790
0.522325930 0.416827650 0.560609120
0.541464710 0.297964090 0.558801420
0.599939610 0.434921160 0.651215440
0.622726470 0.358315210 0.649168510
0.621795010 0.270485800 0.268591090
0.606313480 0.220396570 0.352290450
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)
0.22196072 0.52580182 0.33738406
0.27491104 0.39473726 0.29113728
0.14487413 0.45446585 0.23976699
0.65578209 0.64314733 0.47492598
0.56656547 0.57926644 0.52732779
0.58903159 0.77544049 0.47296431
0.27499121 0.48814250 0.29572854
0.17570666 0.53444215 0.25767846
0.36235912 0.53489731 0.37019382
0.44201594 0.46809999 0.33772837
0.38028697 0.41786309 0.49454791
0.61200761 0.57889004 0.44309254
0.64065511 0.72914959 0.42815327
0.63132165 0.42311625 0.42300556
0.56292970 0.32310900 0.35161215
0.55949781 0.36696126 0.54774936
0.28843069 0.51740981 0.19594847
0.31043741 0.51471607 0.37174477
0.20026391 0.56238216 0.16439417
0.14004809 0.59433439 0.28755570
0.58787852 0.59055555 0.34563337
0.63181946 0.50277501 0.45203404
0.63226343 0.71816052 0.31832151
0.68457838 0.78206695 0.43713108
0.39411917 0.46617737 0.40098195
0.35331537 0.45696528 0.58215776
0.44264161 0.55199931 0.30807023
0.58360472 0.37397057 0.44117081
0.59513057 0.38583868 0.63392923
0.59727769 0.25970506 0.31312151
0.21142909 0.49732516 0.39667480
0.23155777 0.57599768 0.36151657
0.26412085 0.54151242 0.16642121
0.26956384 0.37149592 0.35678504
0.30668464 0.37575874 0.26442019
0.24829183 0.37760380 0.24585937
0.11841277 0.46073473 0.18990988
0.12933611 0.43762808 0.30228607
0.16696288 0.41414542 0.21686271
0.18140159 0.58379921 0.12068619
0.11205825 0.58008332 0.31313267
0.37676940 0.55601979 0.27982663
0.36878400 0.59362154 0.43308363
0.48063217 0.45166301 0.39758312
0.44606531 0.41727064 0.25718185
0.34853898 0.36425398 0.46648184
0.42088031 0.38690328 0.53576516
0.32179314 0.47491706 0.57375984
0.36843187 0.48815213 0.62643527
0.47332649 0.57013940 0.31531918
0.41750166 0.59210723 0.33605536
0.64812106 0.64751393 0.54659573
0.69394356 0.64138962 0.47320487
0.60021908 0.62288474 0.30372769
0.57763694 0.60179201 0.59599702
0.55467374 0.52689305 0.53456378
0.53830508 0.60670300 0.49889186
0.58720777 0.82635086 0.44370536
0.58993285 0.78290064 0.54585748
0.55634167 0.75245497 0.45783173
0.63788103 0.75407419 0.27576687
0.68408010 0.81017598 0.49092628
0.63973637 0.41629339 0.32549583
0.66944744 0.39760341 0.47758981
0.52141447 0.28998198 0.38521721
0.55492268 0.36566095 0.27252279
0.52232593 0.41682765 0.56060912
0.54146471 0.29796409 0.55880142
0.59993961 0.43492116 0.65121544
0.62272647 0.35831521 0.64916851
0.62179501 0.27048580 0.26859109
0.60631348 0.22039657 0.35229045
position of ions in cartesian coordinates (Angst):
6.65882160 10.51603640 5.06076090
8.24733120 7.89474520 4.36705920
4.34622390 9.08931700 3.59650485
19.67346270 12.86294660 7.12388970
16.99696410 11.58532880 7.90991685
17.67094770 15.50880980 7.09446465
8.24973630 9.76285000 4.43592810
5.27119980 10.68884300 3.86517690
10.87077360 10.69794620 5.55290730
13.26047820 9.36199980 5.06592555
11.40860910 8.35726180 7.41821865
18.36022830 11.57780080 6.64638810
19.21965330 14.58299180 6.42229905
18.93964950 8.46232500 6.34508340
16.88789100 6.46218000 5.27418225
16.78493430 7.33922520 8.21624040
8.65292070 10.34819620 2.93922705
9.31312230 10.29432140 5.57617155
6.00791730 11.24764320 2.46591255
4.20144270 11.88668780 4.31333550
17.63635560 11.81111100 5.18450055
18.95458380 10.05550020 6.78051060
18.96790290 14.36321040 4.77482265
20.53735140 15.64133900 6.55696620
11.82357510 9.32354740 6.01472925
10.59946110 9.13930560 8.73236640
13.27924830 11.03998620 4.62105345
17.50814160 7.47941140 6.61756215
17.85391710 7.71677360 9.50893845
17.91833070 5.19410120 4.69682265
6.34287270 9.94650320 5.95012200
6.94673310 11.51995360 5.42274855
7.92362550 10.83024840 2.49631815
8.08691520 7.42991840 5.35177560
9.20053920 7.51517480 3.96630285
7.44875490 7.55207600 3.68789055
3.55238310 9.21469460 2.84864820
3.88008330 8.75256160 4.53429105
5.00888640 8.28290840 3.25294065
5.44204770 11.67598420 1.81029285
3.36174750 11.60166640 4.69699005
11.30308200 11.12039580 4.19739945
11.06352000 11.87243080 6.49625445
14.41896510 9.03326020 5.96374680
13.38195930 8.34541280 3.85772775
10.45616940 7.28507960 6.99722760
12.62640930 7.73806560 8.03647740
9.65379420 9.49834120 8.60639760
11.05295610 9.76304260 9.39652905
14.19979470 11.40278800 4.72978770
12.52504980 11.84214460 5.04083040
19.44363180 12.95027860 8.19893595
20.81830680 12.82779240 7.09807305
18.00657240 12.45769480 4.55591535
17.32910820 12.03584020 8.93995530
16.64021220 10.53786100 8.01845670
16.14915240 12.13406000 7.48337790
17.61623310 16.52701720 6.65558040
17.69798550 15.65801280 8.18786220
16.69025010 15.04909940 6.86747595
19.13643090 15.08148380 4.13650305
20.52240300 16.20351960 7.36389420
19.19209110 8.32586780 4.88243745
20.08342320 7.95206820 7.16384715
15.64243410 5.79963960 5.77825815
16.64768040 7.31321900 4.08784185
15.66977790 8.33655300 8.40913680
16.24394130 5.95928180 8.38202130
17.99818830 8.69842320 9.76823160
18.68179410 7.16630420 9.73752765
18.65385030 5.40971600 4.02886635
18.18940440 4.40793140 5.28435675
--------------------------------------------------------------------------------------------------------
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 563043. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8011. 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 2412
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1442470E+04 (-0.4418470E+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 = 14936.08642594
-Hartree energ DENC = -20462.00740364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77993277
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01173296
eigenvalues EBANDS = -1101.22699597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1442.47017833 eV
energy without entropy = 1442.48191129 energy(sigma->0) = 1442.47408932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1212674E+04 (-0.1136654E+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 = 14936.08642594
-Hartree energ DENC = -20462.00740364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77993277
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02607628
eigenvalues EBANDS = -2313.93853192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.79645162 eV
energy without entropy = 229.77037533 energy(sigma->0) = 229.78775952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5888498E+03 (-0.5853226E+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 = 14936.08642594
-Hartree energ DENC = -20462.00740364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77993277
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01493772
eigenvalues EBANDS = -2902.77719663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.05335166 eV
energy without entropy = -359.06828938 energy(sigma->0) = -359.05833090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7081253E+02 (-0.7051954E+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 = 14936.08642594
-Hartree energ DENC = -20462.00740364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77993277
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01162937
eigenvalues EBANDS = -2973.58641433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.86587770 eV
energy without entropy = -429.87750707 energy(sigma->0) = -429.86975416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1626843E+01 (-0.1623964E+01)
number of electron 183.9999956 magnetization
augmentation part 8.2479332 magnetization
Broyden mixing:
rms(total) = 0.42338E+01 rms(broyden)= 0.42313E+01
rms(prec ) = 0.43930E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -20462.00740364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77993277
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01162912
eigenvalues EBANDS = -2975.21325718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.49272080 eV
energy without entropy = -431.50434993 energy(sigma->0) = -431.49659718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4522755E+02 (-0.1476773E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3476741 magnetization
Broyden mixing:
rms(total) = 0.20707E+01 rms(broyden)= 0.20699E+01
rms(prec ) = 0.21079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
1.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -20887.76113598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82587261
PAW double counting = 10075.43529770 -9929.86713920
entropy T*S EENTRO = 0.03676886
eigenvalues EBANDS = -2524.26296335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.26516783 eV
energy without entropy = -386.30193669 energy(sigma->0) = -386.27742412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3306060E+01 (-0.1264068E+01)
number of electron 183.9999962 magnetization
augmentation part 6.0634424 magnetization
Broyden mixing:
rms(total) = 0.10338E+01 rms(broyden)= 0.10336E+01
rms(prec ) = 0.10588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21025.18415779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.72336644
PAW double counting = 14886.21453589 -14741.31291369
entropy T*S EENTRO = 0.02470565
eigenvalues EBANDS = -2390.75277574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95910770 eV
energy without entropy = -382.98381334 energy(sigma->0) = -382.96734291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1430879E+01 (-0.1909886E+00)
number of electron 183.9999961 magnetization
augmentation part 6.1535863 magnetization
Broyden mixing:
rms(total) = 0.42323E+00 rms(broyden)= 0.42319E+00
rms(prec ) = 0.44159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.2840 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21098.79041365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.64095803
PAW double counting = 17065.76403675 -16921.06284872
entropy T*S EENTRO = 0.02194344
eigenvalues EBANDS = -2319.43003623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52822884 eV
energy without entropy = -381.55017228 energy(sigma->0) = -381.53554332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5545787E+00 (-0.5982431E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1269434 magnetization
Broyden mixing:
rms(total) = 0.92081E-01 rms(broyden)= 0.92020E-01
rms(prec ) = 0.11209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
2.2735 1.0393 1.0393 1.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21182.82061239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.80142552
PAW double counting = 18734.55611519 -18590.15015675
entropy T*S EENTRO = 0.02404118
eigenvalues EBANDS = -2238.71259437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.97365009 eV
energy without entropy = -380.99769127 energy(sigma->0) = -380.98166382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6108661E-01 (-0.1120356E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1146157 magnetization
Broyden mixing:
rms(total) = 0.68471E-01 rms(broyden)= 0.68436E-01
rms(prec ) = 0.84756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.1650 1.1067 1.1067 0.8767 1.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21205.50592526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35188094
PAW double counting = 18775.81266151 -18631.35831945
entropy T*S EENTRO = 0.03907029
eigenvalues EBANDS = -2216.58006305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91256348 eV
energy without entropy = -380.95163377 energy(sigma->0) = -380.92558691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2487945E-01 (-0.1204819E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1134612 magnetization
Broyden mixing:
rms(total) = 0.89643E-01 rms(broyden)= 0.89432E-01
rms(prec ) = 0.10389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.2362 1.5300 1.1270 1.1270 0.9296 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21223.47537410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63867557
PAW double counting = 18762.28079967 -18617.75467302
entropy T*S EENTRO = 0.04559051
eigenvalues EBANDS = -2198.95083418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88768403 eV
energy without entropy = -380.93327453 energy(sigma->0) = -380.90288086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1283877E-01 (-0.1159372E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1172211 magnetization
Broyden mixing:
rms(total) = 0.45717E-01 rms(broyden)= 0.45327E-01
rms(prec ) = 0.59892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.2634 2.2634 1.0515 1.0515 1.0759 1.0759 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21227.70551349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72329742
PAW double counting = 18771.78329952 -18627.25282360
entropy T*S EENTRO = 0.05132836
eigenvalues EBANDS = -2194.80256500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.87484526 eV
energy without entropy = -380.92617361 energy(sigma->0) = -380.89195471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1172130E-01 (-0.3746047E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1101670 magnetization
Broyden mixing:
rms(total) = 0.54097E-01 rms(broyden)= 0.53930E-01
rms(prec ) = 0.63992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.4279 2.4279 1.0710 1.0710 0.9575 0.9575 0.5817 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21246.87678566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04674174
PAW double counting = 18766.07207160 -18621.50458691
entropy T*S EENTRO = 0.04689464
eigenvalues EBANDS = -2175.97559089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.86312395 eV
energy without entropy = -380.91001859 energy(sigma->0) = -380.87875550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3362332E-02 (-0.1201331E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1102393 magnetization
Broyden mixing:
rms(total) = 0.38419E-01 rms(broyden)= 0.38365E-01
rms(prec ) = 0.47301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
2.7102 2.7102 1.0753 1.0753 1.1040 1.1040 0.8660 0.4416 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21253.38679024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13189017
PAW double counting = 18759.72519616 -18615.14246134
entropy T*S EENTRO = 0.04914575
eigenvalues EBANDS = -2169.56487365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.85976162 eV
energy without entropy = -380.90890737 energy(sigma->0) = -380.87614354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1984120E-02 (-0.1014494E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1103290 magnetization
Broyden mixing:
rms(total) = 0.15045E-01 rms(broyden)= 0.14948E-01
rms(prec ) = 0.22247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
3.2200 2.5237 1.1738 1.1738 1.1175 1.1175 0.9949 0.7642 0.4556 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21266.21480175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27973189
PAW double counting = 18743.58175728 -18598.97883801
entropy T*S EENTRO = 0.04983909
eigenvalues EBANDS = -2156.90756580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.86174574 eV
energy without entropy = -380.91158484 energy(sigma->0) = -380.87835877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8080309E-02 (-0.4413166E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1099049 magnetization
Broyden mixing:
rms(total) = 0.10913E-01 rms(broyden)= 0.10867E-01
rms(prec ) = 0.15996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
3.5616 2.5007 1.3108 1.3108 1.1091 1.1091 1.0425 0.9573 0.8014 0.4608
0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21274.38386185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35553486
PAW double counting = 18732.03239470 -18587.42487668
entropy T*S EENTRO = 0.05062198
eigenvalues EBANDS = -2148.82777060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.86982605 eV
energy without entropy = -380.92044804 energy(sigma->0) = -380.88670005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1200036E-01 (-0.1872059E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1091160 magnetization
Broyden mixing:
rms(total) = 0.71332E-02 rms(broyden)= 0.71226E-02
rms(prec ) = 0.10397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
4.8751 2.5202 2.3515 1.1478 1.1478 1.1199 1.1199 0.9520 0.9520 0.8120
0.4576 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21282.53488518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40808946
PAW double counting = 18720.18666514 -18575.57591893
entropy T*S EENTRO = 0.05069851
eigenvalues EBANDS = -2140.74460696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88182641 eV
energy without entropy = -380.93252492 energy(sigma->0) = -380.89872591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1015450E-01 (-0.1853720E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1089101 magnetization
Broyden mixing:
rms(total) = 0.68399E-02 rms(broyden)= 0.68335E-02
rms(prec ) = 0.82635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
5.4949 2.5160 2.5160 1.2948 1.2948 1.0213 1.0213 1.0708 1.0708 0.8509
0.8509 0.4575 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21289.73722542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44801514
PAW double counting = 18712.32951673 -18567.71657625
entropy T*S EENTRO = 0.05091794
eigenvalues EBANDS = -2133.59476059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89198091 eV
energy without entropy = -380.94289885 energy(sigma->0) = -380.90895356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6569196E-02 (-0.8383909E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1091713 magnetization
Broyden mixing:
rms(total) = 0.44282E-02 rms(broyden)= 0.44202E-02
rms(prec ) = 0.52595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
5.6720 2.7131 2.4977 1.5199 1.5199 0.9914 0.9914 1.0744 1.0744 0.9913
0.7468 0.7468 0.4568 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21291.69840287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44931642
PAW double counting = 18713.56795566 -18568.95474154
entropy T*S EENTRO = 0.05059505
eigenvalues EBANDS = -2131.64140437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89855011 eV
energy without entropy = -380.94914516 energy(sigma->0) = -380.91541512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5047297E-02 (-0.2009871E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1086934 magnetization
Broyden mixing:
rms(total) = 0.30378E-02 rms(broyden)= 0.30364E-02
rms(prec ) = 0.36940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
6.4890 2.9231 2.3916 1.7113 1.7113 1.2833 1.0515 1.0515 1.0490 1.0490
0.8136 0.8136 0.7966 0.4572 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21292.56930380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44738985
PAW double counting = 18719.77507882 -18575.16278354
entropy T*S EENTRO = 0.05044461
eigenvalues EBANDS = -2130.77255489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.90359740 eV
energy without entropy = -380.95404202 energy(sigma->0) = -380.92041228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4105197E-02 (-0.2165924E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1087355 magnetization
Broyden mixing:
rms(total) = 0.16964E-02 rms(broyden)= 0.16887E-02
rms(prec ) = 0.21343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6314
7.0152 3.3603 2.3309 2.3309 1.3784 1.3784 1.1297 1.1297 0.9881 0.9881
0.8849 0.8849 0.8052 0.8052 0.4572 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.30371880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44008178
PAW double counting = 18723.25104378 -18578.63714460
entropy T*S EENTRO = 0.05025834
eigenvalues EBANDS = -2130.03635464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.90770260 eV
energy without entropy = -380.95796094 energy(sigma->0) = -380.92445538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2293152E-02 (-0.1091398E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1087105 magnetization
Broyden mixing:
rms(total) = 0.20127E-02 rms(broyden)= 0.20095E-02
rms(prec ) = 0.22905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6914
7.5624 3.8689 2.4243 2.4243 1.4485 1.4485 1.0586 1.0586 1.1467 1.1467
1.0395 1.0395 0.8473 0.7739 0.7739 0.4571 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.55555356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43559269
PAW double counting = 18725.19148542 -18580.57741462
entropy T*S EENTRO = 0.05023278
eigenvalues EBANDS = -2129.78247000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.90999575 eV
energy without entropy = -380.96022853 energy(sigma->0) = -380.92674001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1344639E-02 (-0.5218782E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1086785 magnetization
Broyden mixing:
rms(total) = 0.10322E-02 rms(broyden)= 0.10305E-02
rms(prec ) = 0.11960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
7.7098 4.0370 2.4200 2.4200 1.5619 1.5619 1.1796 1.1796 1.0250 1.0250
1.0540 0.9508 0.9508 0.9542 0.7966 0.7966 0.4571 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.72020535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43290739
PAW double counting = 18725.40824219 -18580.79432872
entropy T*S EENTRO = 0.05029743
eigenvalues EBANDS = -2129.61638487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91134039 eV
energy without entropy = -380.96163782 energy(sigma->0) = -380.92810620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5695251E-03 (-0.1497433E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1086577 magnetization
Broyden mixing:
rms(total) = 0.48123E-03 rms(broyden)= 0.47769E-03
rms(prec ) = 0.61364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
8.0458 4.4744 2.5277 2.5277 1.7189 1.7189 1.2059 1.2059 1.0942 1.0942
1.2039 1.1135 1.1135 0.9092 0.9092 0.7821 0.7821 0.4571 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.80219092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43294642
PAW double counting = 18724.93688957 -18580.32305957
entropy T*S EENTRO = 0.05033253
eigenvalues EBANDS = -2129.53495949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91190992 eV
energy without entropy = -380.96224245 energy(sigma->0) = -380.92868743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5316506E-03 (-0.2174301E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1086996 magnetization
Broyden mixing:
rms(total) = 0.42649E-03 rms(broyden)= 0.42528E-03
rms(prec ) = 0.50535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
8.2911 4.8645 2.6225 2.6225 1.9484 1.9484 0.2355 1.2391 1.2391 1.0723
1.0723 0.4571 1.1648 1.1648 1.1177 0.9914 0.9914 0.7861 0.7861 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.84970942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43175315
PAW double counting = 18724.09237308 -18579.47845248
entropy T*S EENTRO = 0.05034534
eigenvalues EBANDS = -2129.48688277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91244157 eV
energy without entropy = -380.96278691 energy(sigma->0) = -380.92922335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1914953E-03 (-0.5571725E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1087087 magnetization
Broyden mixing:
rms(total) = 0.24749E-03 rms(broyden)= 0.24686E-03
rms(prec ) = 0.29038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
8.5056 5.3843 2.9661 2.6041 1.7367 1.7367 1.5371 1.5371 1.2112 1.2112
0.2355 1.0806 1.0806 1.1251 1.1251 0.4571 1.0444 0.7872 0.7872 0.8696
0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.87322896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43180138
PAW double counting = 18723.91893788 -18579.30502821
entropy T*S EENTRO = 0.05031886
eigenvalues EBANDS = -2129.46356556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91263306 eV
energy without entropy = -380.96295193 energy(sigma->0) = -380.92940602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9139122E-04 (-0.3467617E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1086930 magnetization
Broyden mixing:
rms(total) = 0.11600E-03 rms(broyden)= 0.11570E-03
rms(prec ) = 0.15198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8126
8.5631 5.7210 3.1779 2.4379 2.0238 1.8718 1.8718 1.3327 1.3327 1.1400
1.1400 0.2355 1.0662 1.0662 0.4571 1.0108 1.0108 0.9967 0.9967 0.7836
0.7836 0.8583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.87863973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43171095
PAW double counting = 18724.00142722 -18579.38760880
entropy T*S EENTRO = 0.05032004
eigenvalues EBANDS = -2129.45806568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91272446 eV
energy without entropy = -380.96304450 energy(sigma->0) = -380.92949780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4269714E-04 (-0.1691447E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1086726 magnetization
Broyden mixing:
rms(total) = 0.12591E-03 rms(broyden)= 0.12586E-03
rms(prec ) = 0.14627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
8.6229 6.0177 3.3201 2.5474 2.1745 2.1745 1.5687 1.5687 1.2593 1.2593
0.2355 1.0696 1.0696 1.2421 1.2421 0.4571 1.0375 1.0375 0.7849 0.7849
0.9435 0.9435 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.88748200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43187712
PAW double counting = 18724.10935994 -18579.49557605
entropy T*S EENTRO = 0.05032537
eigenvalues EBANDS = -2129.44940307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91276715 eV
energy without entropy = -380.96309253 energy(sigma->0) = -380.92954228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3035843E-04 (-0.1092669E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1086763 magnetization
Broyden mixing:
rms(total) = 0.58566E-04 rms(broyden)= 0.58499E-04
rms(prec ) = 0.74505E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
8.7521 6.2191 3.6697 2.4262 2.4262 1.8347 1.8347 1.4642 1.4642 1.2326
1.2326 1.4159 0.2355 1.0636 1.0636 0.4571 1.1423 1.0377 1.0377 0.9703
0.9703 0.7848 0.7848 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.89164690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43168234
PAW double counting = 18723.89061610 -18579.27679134
entropy T*S EENTRO = 0.05032510
eigenvalues EBANDS = -2129.44511436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91279751 eV
energy without entropy = -380.96312262 energy(sigma->0) = -380.92957255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1696565E-04 (-0.8446130E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1086908 magnetization
Broyden mixing:
rms(total) = 0.97713E-04 rms(broyden)= 0.97653E-04
rms(prec ) = 0.10501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8528
8.7496 6.5399 4.0387 2.5936 2.5936 1.8820 1.8820 1.3036 1.3036 0.2355
1.3131 1.3131 1.0828 1.0828 1.2234 1.2234 0.4571 1.0896 1.0896 1.0492
0.7851 0.7851 0.9232 0.9232 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.89675157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43169127
PAW double counting = 18723.91497165 -18579.30111218
entropy T*S EENTRO = 0.05032879
eigenvalues EBANDS = -2129.44007399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91281448 eV
energy without entropy = -380.96314327 energy(sigma->0) = -380.92959074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7384373E-05 (-0.3726667E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1086908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14936.08642594
-Hartree energ DENC = -21293.90091253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43182452
PAW double counting = 18724.02618360 -18579.41237479
entropy T*S EENTRO = 0.05033115
eigenvalues EBANDS = -2129.43600534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91282186 eV
energy without entropy = -380.96315301 energy(sigma->0) = -380.92959891
--------------------------------------------------------------------------------------------------------
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 -57.4944 2 -57.4886 3 -57.9572 4 -57.9224 5 -57.5304
6 -57.9474 7 -93.0922 8 -93.4401 9 -93.0672 10 -93.1151
11 -92.8337 12 -93.2619 13 -93.7190 14 -93.1205 15 -92.9025
16 -92.7552 17 -79.4601 18 -79.8574 19 -80.4252 20 -80.1966
21 -79.8346 22 -79.7479 23 -80.3019 24 -80.1647 25 -71.9359
26 -72.2839 27 -72.4461 28 -71.9108 29 -72.1408 30 -72.2827
31 -41.7079 32 -41.5778 33 -43.5096 34 -41.2465 35 -41.2188
36 -41.3183 37 -41.7891 38 -41.8274 39 -41.7561 40 -44.7968
41 -44.6836 42 -39.9501 43 -39.9928 44 -39.8085 45 -39.6955
46 -39.5644 47 -39.7829 48 -42.9123 49 -42.9490 50 -43.2014
51 -42.5109 52 -41.8891 53 -41.5499 54 -43.9371 55 -40.9677
56 -41.1829 57 -41.2694 58 -41.5891 59 -41.6247 60 -41.5446
61 -44.6087 62 -44.4444 63 -39.9081 64 -39.6337 65 -39.9131
66 -39.9267 67 -39.5675 68 -39.8226 69 -42.7957 70 -42.8473
71 -42.9900 72 -42.9978
E-fermi : -5.1304 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0012 2.00000
2 -24.7916 2.00000
3 -24.4518 2.00000
4 -24.3637 2.00000
5 -24.2950 2.00000
6 -24.2322 2.00000
7 -23.7179 2.00000
8 -23.7108 2.00000
9 -20.7537 2.00000
10 -20.4229 2.00000
11 -20.3633 2.00000
12 -20.2548 2.00000
13 -19.4973 2.00000
14 -19.3766 2.00000
15 -17.2681 2.00000
16 -17.1387 2.00000
17 -16.7360 2.00000
18 -16.6668 2.00000
19 -16.3158 2.00000
20 -16.1946 2.00000
21 -13.6847 2.00000
22 -13.6007 2.00000
23 -13.3748 2.00000
24 -13.3251 2.00000
25 -12.9843 2.00000
26 -12.6976 2.00000
27 -12.5321 2.00000
28 -12.5205 2.00000
29 -12.3720 2.00000
30 -12.2500 2.00000
31 -11.8724 2.00000
32 -11.6513 2.00000
33 -11.6025 2.00000
34 -11.3919 2.00000
35 -11.2309 2.00000
36 -11.1507 2.00000
37 -10.5374 2.00000
38 -10.2539 2.00000
39 -10.2018 2.00000
40 -10.1387 2.00000
41 -9.9573 2.00000
42 -9.9567 2.00000
43 -9.8071 2.00000
44 -9.6208 2.00000
45 -9.5952 2.00000
46 -9.5562 2.00000
47 -9.4377 2.00000
48 -9.3615 2.00000
49 -9.3386 2.00000
50 -9.2489 2.00000
51 -9.2173 2.00000
52 -9.1404 2.00000
53 -9.1083 2.00000
54 -9.0248 2.00000
55 -8.9992 2.00000
56 -8.8778 2.00000
57 -8.8428 2.00000
58 -8.6774 2.00000
59 -8.6482 2.00000
60 -8.5744 2.00000
61 -8.4699 2.00000
62 -8.3894 2.00000
63 -8.2421 2.00000
64 -8.2009 2.00000
65 -8.1564 2.00000
66 -7.9955 2.00000
67 -7.9373 2.00000
68 -7.8935 2.00000
69 -7.7908 2.00000
70 -7.7600 2.00000
71 -7.6474 2.00000
72 -7.5671 2.00000
73 -7.3877 2.00000
74 -7.3631 2.00000
75 -7.2146 2.00000
76 -7.1709 2.00000
77 -7.1534 2.00000
78 -7.0500 2.00000
79 -7.0053 2.00000
80 -6.7952 2.00000
81 -6.7630 2.00000
82 -6.6567 2.00000
83 -6.6239 2.00000
84 -6.5290 2.00000
85 -6.0886 2.00000
86 -6.0202 2.00000
87 -5.9248 2.00000
88 -5.6736 2.00084
89 -5.4264 2.05706
90 -5.3346 2.05436
91 -5.3030 2.00892
92 -5.2595 1.87882
93 -0.8478 -0.00000
94 -0.7700 -0.00000
95 -0.6220 -0.00000
96 -0.4045 -0.00000
97 -0.2940 -0.00000
98 -0.1531 -0.00000
99 -0.1317 -0.00000
100 -0.0292 -0.00000
101 0.0995 -0.00000
102 0.1360 -0.00000
103 0.2329 0.00000
104 0.2666 0.00000
105 0.3364 0.00000
106 0.3702 0.00000
107 0.4424 0.00000
108 0.4677 0.00000
109 0.4972 0.00000
110 0.5542 0.00000
111 0.5669 0.00000
112 0.6465 0.00000
113 0.6783 0.00000
114 0.7014 0.00000
115 0.7323 0.00000
116 0.7779 0.00000
117 0.7942 0.00000
118 0.8085 0.00000
119 0.8251 0.00000
120 0.8431 0.00000
121 0.8759 0.00000
122 0.9041 0.00000
123 0.9452 0.00000
124 0.9835 0.00000
125 1.0093 0.00000
126 1.0459 0.00000
127 1.0579 0.00000
128 1.0933 0.00000
129 1.1105 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
10.176 13.531 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.531 17.991 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.311 0.002 -0.003 8.435 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.431 -0.001
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.001 8.422
-0.003 -0.005 8.435 -0.003 0.005 -18.638 0.005 -0.010
-0.010 -0.013 -0.003 8.431 -0.001 0.005 -18.631 0.003
0.002 0.003 0.005 -0.001 8.422 -0.010 0.003 -18.614
total augmentation occupancy for first ion, spin component: 1
7.384 -3.149 0.085 0.185 -0.013 0.013 0.029 -0.002
-3.149 1.370 -0.064 -0.150 0.018 -0.007 -0.017 0.001
0.085 -0.064 1.592 -0.004 -0.008 0.138 -0.003 0.006
0.185 -0.150 -0.004 1.599 0.015 -0.003 0.134 -0.000
-0.013 0.018 -0.008 0.015 1.637 0.006 -0.000 0.127
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.029 -0.017 -0.003 0.134 -0.000 -0.001 0.011 -0.000
-0.002 0.001 0.006 -0.000 0.127 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 4585.82975 4449.20934 5901.03492 530.07063 -577.85871 1167.04249
Hartree 6543.77401 6587.66181 8162.46551 487.93041 -473.89722 1125.60891
E(xc) -722.43269 -723.18277 -723.11617 0.12357 -0.29208 -0.11776
Local -13104.60975-13031.40696-16043.56603 -1018.54167 1024.91186 -2290.61293
n-local -63.65336 -60.16034 -62.83174 -1.73296 -0.13504 -0.16512
augment 10.64474 10.58508 9.65780 -0.07525 1.62133 -0.27444
Kinetic 2732.84584 2736.51699 2726.93901 4.87301 21.17019 -2.30373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8387152 -18.0141018 -16.6539543 2.6477281 -4.4796698 -0.8225605
in kB -0.8613866 -3.2068651 -2.9647320 0.4713478 -0.7974695 -0.1464320
external PRESSURE = -2.3443279 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
-----------------------------------------------------------------------------------------------
0.113E+03 -.320E+02 -.105E+03 -.112E+03 0.309E+02 0.102E+03 -.714E+00 0.110E+01 0.327E+01 -.107E-05 -.121E-04 0.457E-04
0.653E+02 0.187E+03 0.253E+02 -.649E+02 -.185E+03 -.249E+02 -.397E+00 -.284E+01 -.421E+00 0.424E-04 -.497E-05 -.127E-04
0.160E+03 0.114E+03 0.277E+02 -.158E+03 -.111E+03 -.275E+02 -.181E+01 -.254E+01 -.193E+00 0.367E-05 0.363E-05 0.325E-05
-.176E+03 -.189E+02 -.670E+02 0.175E+03 0.172E+02 0.635E+02 0.935E+00 0.277E+01 0.346E+01 -.256E-04 0.162E-04 -.256E-04
0.508E+02 -.578E+02 -.144E+03 -.483E+02 0.580E+02 0.143E+03 -.232E+01 0.408E+00 0.232E+01 -.513E-04 0.479E-04 -.963E-05
0.538E+02 -.139E+03 -.581E+02 -.514E+02 0.137E+03 0.568E+02 -.220E+01 0.201E+01 0.148E+01 -.453E-04 -.917E-04 0.512E-04
0.920E+02 0.634E+02 0.795E+01 -.948E+02 -.648E+02 -.840E+01 0.250E+01 0.118E+01 0.328E+00 0.880E-04 0.199E-04 -.663E-04
0.126E+03 0.216E+02 -.146E+02 -.126E+03 -.245E+02 0.171E+02 -.408E+00 0.308E+01 -.246E+01 0.730E-04 -.695E-04 -.759E-05
-.103E+02 -.153E+03 -.691E+01 0.103E+02 0.154E+03 0.369E+01 -.455E-01 -.782E+00 0.357E+01 0.239E-03 0.704E-04 -.605E-04
-.805E+02 0.108E+03 0.900E+02 0.814E+02 -.107E+03 -.863E+02 -.572E+00 -.165E+01 -.361E+01 -.119E-04 0.264E-03 -.907E-04
0.863E+01 0.158E+03 -.889E+02 -.928E+01 -.161E+03 0.907E+02 0.504E+00 0.273E+01 -.169E+01 0.200E-05 0.101E-03 -.384E-04
-.837E+02 -.560E+02 -.417E+02 0.809E+02 0.564E+02 0.445E+02 0.313E+01 -.740E+00 -.241E+01 -.638E-04 -.664E-06 -.799E-04
-.509E+02 -.782E+02 -.550E+02 0.497E+02 0.786E+02 0.566E+02 0.112E+01 0.224E+00 -.178E+01 -.243E-04 -.794E-04 0.191E-04
-.189E+03 0.107E+03 0.596E+02 0.193E+03 -.110E+03 -.611E+02 -.315E+01 0.254E+01 0.188E+01 0.217E-04 0.225E-04 -.393E-04
0.455E+02 0.959E+02 0.848E+02 -.473E+02 -.967E+02 -.874E+02 0.224E+01 0.920E+00 0.306E+01 -.136E-03 0.199E-03 0.881E-04
0.657E+02 0.118E+03 -.957E+02 -.670E+02 -.117E+03 0.979E+02 0.118E+01 0.141E+00 -.204E+01 0.943E-05 0.932E-06 -.834E-04
-.669E+02 -.447E+02 0.275E+03 0.102E+03 0.371E+02 -.287E+03 -.349E+02 0.756E+01 0.119E+02 0.204E-03 -.115E-04 -.519E-04
0.111E+03 -.867E+02 -.143E+03 -.124E+03 0.887E+02 0.164E+03 0.119E+02 -.227E+01 -.204E+02 0.235E-03 0.567E-04 0.212E-05
0.746E+02 -.124E+03 0.242E+03 -.400E+02 0.117E+03 -.239E+03 -.346E+02 0.671E+01 -.267E+01 0.912E-04 -.122E-03 -.661E-04
0.246E+03 -.229E+03 -.563E+02 -.231E+03 0.263E+03 0.490E+02 -.155E+02 -.342E+02 0.722E+01 -.206E-04 -.183E-03 0.149E-03
0.507E+02 -.134E+02 0.233E+03 -.797E+02 -.738E+01 -.236E+03 0.290E+02 0.208E+02 0.268E+01 -.944E-04 -.334E-04 -.106E-03
-.262E+03 0.564E+02 -.406E+02 0.274E+03 -.558E+02 0.521E+02 -.123E+02 -.118E+01 -.119E+02 0.212E-04 0.922E-04 -.845E-04
-.743E+02 -.101E+03 0.253E+03 0.638E+02 0.693E+02 -.257E+03 0.108E+02 0.321E+02 0.326E+01 -.280E-04 -.119E-03 -.660E-04
-.288E+03 -.203E+03 0.120E+01 0.312E+03 0.199E+03 -.306E+02 -.240E+02 0.365E+01 0.299E+02 -.958E-04 -.198E-03 0.480E-04
-.773E+01 0.933E+02 -.283E+02 0.653E+01 -.968E+02 0.297E+02 0.866E+00 0.321E+01 -.104E+01 0.124E-03 0.220E-03 -.127E-03
0.868E+02 0.404E+02 -.208E+03 -.851E+02 -.564E+02 0.211E+03 -.199E+01 0.164E+02 -.296E+01 -.449E-04 0.110E-03 0.290E-04
-.396E+02 -.131E+03 0.141E+03 0.302E+02 0.128E+03 -.156E+03 0.814E+01 0.489E+01 0.159E+02 -.894E-04 0.732E-04 -.301E-03
-.423E+02 0.117E+03 0.118E+02 0.412E+02 -.117E+03 -.124E+02 0.937E+00 -.128E+00 0.217E+00 -.432E-04 0.529E-04 -.158E-04
-.771E+02 0.888E+02 -.208E+03 0.650E+02 -.943E+02 0.212E+03 0.123E+02 0.573E+01 -.414E+01 0.774E-04 0.272E-04 -.286E-04
-.742E+02 0.181E+03 0.101E+03 0.604E+02 -.182E+03 -.106E+03 0.137E+02 0.573E+00 0.549E+01 -.356E-04 0.110E-03 0.521E-04
0.459E+02 0.279E+02 -.732E+02 -.474E+02 -.306E+02 0.775E+02 0.147E+01 0.268E+01 -.429E+01 -.675E-05 0.138E-05 0.284E-04
0.109E+02 -.751E+02 -.425E+02 -.956E+01 0.798E+02 0.442E+02 -.138E+01 -.478E+01 -.179E+01 0.684E-05 -.199E-05 0.200E-04
0.456E+02 -.525E+02 0.778E+02 -.514E+02 0.565E+02 -.816E+02 0.587E+01 -.397E+01 0.381E+01 0.553E-04 -.276E-04 0.698E-05
0.288E+02 0.643E+02 -.498E+02 -.295E+02 -.665E+02 0.546E+02 0.744E+00 0.232E+01 -.481E+01 0.109E-04 -.412E-05 0.175E-05
-.335E+02 0.613E+02 0.337E+02 0.382E+02 -.632E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.122E-04 -.358E-05 -.179E-05
0.512E+02 0.595E+02 0.415E+02 -.550E+02 -.612E+02 -.448E+02 0.381E+01 0.171E+01 0.329E+01 0.149E-04 -.551E-05 -.584E-05
0.735E+02 0.144E+02 0.474E+02 -.775E+02 -.139E+02 -.512E+02 0.391E+01 -.571E+00 0.369E+01 0.140E-05 -.154E-05 -.109E-04
0.586E+02 0.404E+02 -.478E+02 -.609E+02 -.422E+02 0.524E+02 0.228E+01 0.171E+01 -.455E+01 -.407E-05 0.327E-05 0.239E-04
0.498E+01 0.685E+02 0.276E+02 -.171E+01 -.725E+02 -.293E+02 -.323E+01 0.401E+01 0.170E+01 0.909E-05 -.441E-05 -.114E-04
0.675E+02 -.583E+02 0.945E+02 -.724E+02 0.622E+02 -.101E+03 0.476E+01 -.380E+01 0.582E+01 0.252E-04 -.243E-04 -.102E-04
0.115E+03 0.408E+01 -.452E+02 -.122E+03 -.632E+01 0.487E+02 0.736E+01 0.223E+01 -.336E+01 -.511E-04 -.342E-04 0.534E-04
0.265E+01 -.359E+02 0.513E+02 -.278E+01 0.366E+02 -.545E+02 -.104E+01 -.882E+00 0.302E+01 0.778E-04 0.330E-05 0.207E-04
0.590E+01 -.624E+02 -.341E+02 -.561E+01 0.644E+02 0.358E+02 -.322E+00 -.223E+01 -.185E+01 0.309E-04 -.890E-05 -.170E-04
-.205E+02 0.178E+02 -.101E+02 0.229E+02 -.184E+02 0.118E+02 -.230E+01 0.654E+00 -.186E+01 -.380E-04 0.347E-04 -.358E-04
-.588E+01 0.382E+02 0.464E+02 0.583E+01 -.390E+02 -.476E+02 -.248E+00 0.172E+01 0.199E+01 -.332E-05 0.445E-04 0.156E-04
0.282E+02 0.615E+02 -.771E+01 -.301E+02 -.637E+02 0.685E+01 0.194E+01 0.221E+01 0.840E+00 0.568E-05 0.355E-05 -.556E-05
-.176E+02 0.401E+02 -.334E+02 0.200E+02 -.412E+02 0.344E+02 -.244E+01 0.130E+01 -.133E+01 -.731E-05 0.172E-04 -.206E-04
0.852E+02 -.213E+02 -.303E+02 -.920E+02 0.236E+02 0.294E+02 0.665E+01 -.247E+01 0.805E+00 0.864E-05 0.124E-04 0.112E-04
-.183E+02 -.445E+02 -.791E+02 0.217E+02 0.487E+02 0.838E+02 -.314E+01 -.434E+01 -.478E+01 -.138E-04 0.151E-04 -.123E-04
-.634E+02 -.478E+02 0.138E+02 0.719E+02 0.514E+02 -.131E+02 -.712E+01 -.286E+01 -.751E+00 -.122E-03 -.342E-04 -.344E-04
0.225E+02 -.800E+02 -.601E+01 -.220E+02 0.804E+02 0.598E+01 0.269E+01 -.319E+01 -.132E+01 0.612E-04 -.714E-04 -.583E-04
-.250E+02 -.149E+02 -.816E+02 0.241E+02 0.154E+02 0.869E+02 0.104E+01 -.370E+00 -.515E+01 -.977E-05 0.686E-05 0.132E-04
-.954E+02 0.282E+01 -.113E+02 0.988E+02 -.339E+01 0.109E+02 -.479E+01 0.833E-01 0.159E-03 -.842E-05 -.369E-05 -.665E-05
-.296E+02 -.517E+02 0.953E+02 0.326E+02 0.572E+02 -.101E+03 -.296E+01 -.545E+01 0.541E+01 -.289E-04 -.383E-04 0.156E-05
-.834E+01 -.303E+02 -.788E+02 0.882E+01 0.312E+02 0.811E+02 -.125E+01 -.171E+01 -.391E+01 -.171E-04 0.959E-05 0.309E-05
0.287E+02 0.329E+02 -.355E+02 -.303E+02 -.375E+02 0.363E+02 0.175E+01 0.494E+01 -.469E+00 -.948E-05 0.225E-04 -.406E-05
0.572E+02 -.426E+02 -.586E+01 -.616E+02 0.456E+02 0.400E+01 0.423E+01 -.265E+01 0.219E+01 -.126E-04 0.131E-05 -.550E-06
0.139E+02 -.807E+02 0.139E+02 -.140E+02 0.852E+02 -.160E+02 0.347E+00 -.482E+01 0.203E+01 -.113E-04 -.412E-04 0.142E-04
0.604E+01 -.367E+02 -.717E+02 -.592E+01 0.374E+02 0.769E+02 -.513E-01 -.746E+00 -.526E+01 -.725E-05 -.187E-04 0.284E-04
0.625E+02 -.139E+02 0.108E+01 -.670E+02 0.116E+02 -.218E+01 0.476E+01 0.213E+01 0.108E+01 -.119E-04 -.229E-04 0.471E-05
-.271E+02 -.832E+02 0.923E+02 0.285E+02 0.889E+02 -.974E+02 -.137E+01 -.584E+01 0.550E+01 -.345E-05 -.130E-04 -.383E-04
-.338E+02 -.787E+02 -.800E+02 0.340E+02 0.830E+02 0.859E+02 -.965E-01 -.460E+01 -.638E+01 -.103E-04 -.320E-04 0.231E-04
-.441E+02 0.146E+02 0.536E+02 0.447E+02 -.149E+02 -.567E+02 -.531E+00 0.253E+00 0.302E+01 0.165E-04 0.236E-04 -.211E-04
-.710E+02 0.306E+02 -.179E+02 0.733E+02 -.317E+02 0.195E+02 -.233E+01 0.992E+00 -.170E+01 0.186E-04 0.594E-07 -.191E-05
0.346E+02 0.453E+02 0.225E+00 -.370E+02 -.465E+02 0.772E+00 0.256E+01 0.139E+01 -.976E+00 -.398E-04 0.670E-05 0.981E-05
0.440E+01 0.427E+00 0.529E+02 -.499E+01 0.150E+01 -.556E+02 0.531E+00 -.182E+01 0.254E+01 -.193E-04 0.422E-04 -.882E-05
0.328E+02 -.240E+01 -.293E+02 -.349E+02 0.418E+01 0.295E+02 0.223E+01 -.194E+01 -.413E+00 -.161E-04 0.191E-04 -.123E-04
0.164E+02 0.583E+02 -.246E+02 -.175E+02 -.612E+02 0.249E+02 0.117E+01 0.283E+01 -.390E+00 -.460E-05 -.686E-05 -.161E-04
-.259E+02 -.549E+02 -.578E+02 0.267E+02 0.613E+02 0.595E+02 -.925E+00 -.669E+01 -.184E+01 0.720E-05 0.270E-04 -.126E-05
-.779E+02 0.560E+02 -.466E+02 0.835E+02 -.598E+02 0.481E+02 -.573E+01 0.387E+01 -.168E+01 0.236E-04 -.468E-05 -.116E-04
-.705E+02 0.120E+02 0.656E+02 0.757E+02 -.105E+02 -.704E+02 -.514E+01 -.150E+01 0.482E+01 0.729E-04 0.515E-04 -.533E-04
-.342E+02 0.851E+02 -.303E+02 0.360E+02 -.906E+02 0.344E+02 -.184E+01 0.559E+01 -.408E+01 0.167E-04 -.464E-04 0.673E-04
-----------------------------------------------------------------------------------------------
0.284E+02 -.496E+02 -.287E+02 0.639E-13 -.412E-12 -.782E-13 -.284E+02 0.496E+02 0.287E+02 0.440E-03 0.458E-03 -.927E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.65882 10.51604 5.06076 -0.062039 -0.012453 0.039687
8.24733 7.89475 4.36706 -0.021321 0.003040 -0.015534
4.34622 9.08932 3.59650 -0.037071 0.010394 -0.032081
19.67346 12.86295 7.12389 0.220006 1.078694 -0.029234
16.99696 11.58533 7.90992 0.174403 0.533838 1.278093
17.67095 15.50881 7.09446 0.145521 -0.053524 0.089374
8.24974 9.76285 4.43593 -0.314428 -0.137760 -0.125676
5.27120 10.68884 3.86518 -0.083698 0.134922 -0.026413
10.87077 10.69795 5.55291 -0.063981 0.110605 0.351179
13.26048 9.36200 5.06593 0.312333 -0.735334 0.102572
11.40861 8.35726 7.41822 -0.138696 -0.335059 0.156186
18.36023 11.57780 6.64639 0.362642 -0.326485 0.378384
19.21965 14.58299 6.42230 -0.085073 0.608277 -0.240104
18.93965 8.46232 6.34508 0.115589 -0.295730 0.288688
16.88789 6.46218 5.27418 0.388038 0.131126 0.493658
16.78493 7.33923 8.21624 -0.102457 0.379155 0.109269
8.65292 10.34820 2.93923 -0.023211 0.000622 0.141323
9.31312 10.29432 5.57617 -0.734975 -0.217461 0.205324
6.00792 11.24764 2.46591 0.051219 -0.116692 0.149875
4.20144 11.88669 4.31334 0.043166 0.026013 -0.115058
17.63636 11.81111 5.18450 0.051186 0.060303 -0.273004
18.95458 10.05550 6.78051 0.102796 -0.511928 -0.400058
18.96790 14.36321 4.77482 0.259512 -0.082133 -0.044831
20.53735 15.64134 6.55697 -0.477604 -0.081977 0.493697
11.82358 9.32355 6.01473 -0.335724 -0.318058 0.306577
10.59946 9.13931 8.73237 -0.237095 0.411711 -0.036970
13.27925 11.03999 4.62105 -1.317797 2.615969 0.710801
17.50814 7.47941 6.61756 -0.138844 -0.074982 -0.356185
17.85392 7.71677 9.50894 0.258117 0.244428 0.228166
17.91833 5.19410 4.69682 -0.062361 0.083277 0.069629
6.34287 9.94650 5.95012 -0.073325 -0.009369 0.001926
6.94673 11.51995 5.42275 -0.066852 -0.028109 -0.051967
7.92363 10.83025 2.49632 -0.007803 -0.005144 0.010814
8.08692 7.42992 5.35178 0.003325 0.038936 -0.012238
9.20054 7.51517 3.96630 -0.014831 0.039983 0.015463
7.44875 7.55208 3.68789 0.043580 -0.016225 0.032352
3.55238 9.21469 2.84865 -0.090048 -0.035718 -0.068933
3.88008 8.75256 4.53429 -0.039714 -0.028572 0.033581
5.00889 8.28291 3.25294 0.041147 -0.003928 -0.024168
5.44205 11.67598 1.81029 -0.113294 0.102213 -0.155214
3.36175 11.60167 4.69699 -0.161595 -0.007898 0.060652
11.30308 11.12040 4.19740 -1.170126 -0.150406 -0.205377
11.06352 11.87243 6.49625 -0.036150 -0.202557 -0.140175
14.41897 9.03326 5.96375 0.088959 0.017506 -0.178578
13.38196 8.34541 3.85773 -0.302084 0.922196 0.782130
10.45617 7.28508 6.99723 0.025940 0.017359 -0.016193
12.62641 7.73807 8.03648 0.037129 0.148529 -0.276500
9.65379 9.49834 8.60640 -0.094291 -0.190157 -0.165993
11.05296 9.76304 9.39653 0.353631 -0.114188 -0.065053
14.19979 11.40279 4.72979 1.368370 0.774802 -0.046655
12.52505 11.84214 5.04083 3.188586 -2.716739 -1.357957
19.44363 12.95028 8.19894 0.094063 0.076429 0.219185
20.81831 12.82779 7.09807 -1.363526 -0.489276 -0.458124
18.00657 12.45769 4.55592 0.105391 0.083813 0.137084
17.32911 12.03584 8.93996 -0.769026 -0.824334 -1.631986
16.64021 10.53786 8.01846 0.173124 0.371931 0.263997
16.14915 12.13406 7.48338 -0.157730 0.316350 0.323323
17.61623 16.52702 6.65558 0.226048 -0.243614 -0.028230
17.69799 15.65801 8.18786 0.064100 -0.085582 -0.012696
16.69025 15.04910 6.86748 0.324020 -0.198453 -0.025077
19.13643 15.08148 4.13650 -0.023133 -0.130296 0.374420
20.52240 16.20352 7.36389 0.051698 -0.290750 -0.521451
19.19209 8.32587 4.88244 0.086121 0.039829 -0.080719
20.08342 7.95207 7.16385 -0.049036 -0.148705 -0.158833
15.64243 5.79964 5.77826 0.096451 0.153221 0.019603
16.64768 7.31322 4.08784 -0.060056 0.112587 -0.102562
15.66978 8.33655 8.40914 0.130662 -0.160196 -0.135796
16.24394 5.95928 8.38202 0.079156 -0.037727 -0.062323
17.99819 8.69842 9.76823 -0.079899 -0.353292 -0.081163
18.68179 7.16630 9.73753 -0.131441 0.049282 -0.100564
18.65385 5.40972 4.02887 0.022176 0.025525 -0.015178
18.18940 4.40793 5.28436 -0.047872 0.047951 0.007838
-----------------------------------------------------------------------------------
total drift: -0.008482 -0.012992 0.026090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.9128218607 eV
energy without entropy= -380.9631530141 energy(sigma->0) = -380.92959891
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.505 0.013 2.192
2 0.671 1.503 0.017 2.191
3 0.672 1.508 0.017 2.198
4 0.668 1.452 0.013 2.133
5 0.668 1.480 0.016 2.165
6 0.670 1.480 0.017 2.166
7 0.671 0.969 0.336 1.976
8 0.674 0.968 0.322 1.964
9 0.685 0.994 0.301 1.980
10 0.680 0.962 0.235 1.877
11 0.676 0.973 0.234 1.882
12 0.667 0.961 0.342 1.969
13 0.668 0.915 0.289 1.872
14 0.671 0.951 0.267 1.888
15 0.678 0.965 0.223 1.866
16 0.678 0.976 0.237 1.891
17 1.244 2.948 0.010 4.202
18 1.242 2.985 0.006 4.233
19 1.242 2.954 0.010 4.206
20 1.246 2.945 0.011 4.201
21 1.242 2.956 0.010 4.208
22 1.237 2.974 0.005 4.216
23 1.239 2.949 0.009 4.198
24 1.248 2.920 0.010 4.179
25 0.971 2.216 0.006 3.193
26 0.966 2.227 0.014 3.207
27 0.978 2.171 0.014 3.163
28 0.974 2.172 0.006 3.151
29 0.960 2.236 0.014 3.210
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.161 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.161 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.162
42 0.154 0.001 0.000 0.154
43 0.149 0.001 0.000 0.150
44 0.151 0.001 0.000 0.151
45 0.141 0.000 0.000 0.142
46 0.152 0.001 0.000 0.153
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.168 0.004 0.000 0.173
51 0.127 0.002 0.000 0.130
52 0.160 0.002 0.000 0.163
53 0.149 0.002 0.000 0.151
54 0.150 0.006 0.000 0.156
55 0.149 0.002 0.000 0.150
56 0.159 0.002 0.000 0.161
57 0.163 0.002 0.000 0.165
58 0.160 0.002 0.000 0.162
59 0.162 0.002 0.000 0.164
60 0.160 0.002 0.000 0.162
61 0.152 0.006 0.000 0.158
62 0.151 0.005 0.000 0.157
63 0.153 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.150 0.001 0.000 0.151
66 0.152 0.001 0.000 0.153
67 0.150 0.001 0.000 0.151
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.04 55.55 3.02 91.62
total amount of memory used by VASP MPI-rank0 563043. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8011. 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): 675.737
User time (sec): 603.771
System time (sec): 71.966
Elapsed time (sec): 678.078
Maximum memory used (kb): 1292868.
Average memory used (kb): N/A
Minor page faults: 366009
Major page faults: 0
Voluntary context switches: 12876