iterations/neb0_image05_iter58_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 10:11:10
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.266 0.396 0.276- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.651 0.640 0.488- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.558 0.581 0.507- 56 1.10 55 1.10 57 1.10 12 1.85
6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.268 0.490 0.282- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.167 0.535 0.243- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.445 0.473 0.349- 44 1.48 45 1.51 27 1.73 25 1.74
11 0.373 0.421 0.482- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.611 0.577 0.446- 21 1.64 22 1.65 5 1.85 4 1.87
13 0.645 0.727 0.443- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.437- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.572 0.321 0.366- 66 1.48 65 1.49 30 1.73 28 1.77
16 0.567 0.366 0.562- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.280 0.521 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.354- 7 1.64 9 1.65
19 0.191 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.596 0.272- 41 0.97 8 1.67
21 0.601 0.585 0.339- 54 0.97 12 1.64
22 0.630 0.501 0.465- 14 1.64 12 1.65
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.770 0.457- 62 0.97 13 1.67
25 0.392 0.475 0.398- 10 1.74 11 1.75 9 1.75
26 0.345 0.460 0.569- 49 1.02 48 1.02 11 1.73
27 0.458 0.557 0.341- 51 1.02 50 1.02 10 1.73
28 0.592 0.371 0.455- 14 1.74 15 1.77 16 1.77
29 0.602 0.386 0.648- 69 1.01 70 1.02 16 1.71
30 0.606 0.258 0.328- 72 1.02 71 1.03 15 1.73
31 0.203 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.109 0.462 0.176- 3 1.10
38 0.120 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.104 0.582 0.298- 20 0.97
42 0.375 0.559 0.269- 9 1.48
43 0.358 0.598 0.421- 9 1.50
44 0.473 0.429 0.406- 10 1.48
45 0.447 0.446 0.255- 10 1.51
46 0.342 0.372 0.444- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.489 0.565 0.313- 27 1.02
51 0.456 0.582 0.400- 27 1.02
52 0.645 0.642 0.561- 4 1.10
53 0.686 0.625 0.478- 4 1.10
54 0.615 0.624 0.311- 21 0.97
55 0.559 0.579 0.581- 5 1.10
56 0.540 0.537 0.482- 5 1.10
57 0.538 0.626 0.488- 5 1.10
58 0.596 0.827 0.458- 6 1.10
59 0.599 0.782 0.561- 6 1.10
60 0.564 0.752 0.473- 6 1.10
61 0.648 0.752 0.293- 23 0.97
62 0.692 0.804 0.504- 24 0.97
63 0.649 0.417 0.341- 14 1.49
64 0.677 0.401 0.492- 14 1.49
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.48
67 0.529 0.415 0.569- 16 1.50
68 0.550 0.297 0.573- 16 1.49
69 0.608 0.434 0.664- 29 1.01
70 0.629 0.356 0.662- 29 1.02
71 0.631 0.269 0.284- 30 1.03
72 0.616 0.219 0.368- 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)
0.214102540 0.527093720 0.323412090
0.265932030 0.396350440 0.276161650
0.135950660 0.455585930 0.225401790
0.651332030 0.640374680 0.488370150
0.557500560 0.581486370 0.507185130
0.596635650 0.775931010 0.487830830
0.267925360 0.489663690 0.282431110
0.167428980 0.535253860 0.243152610
0.358524510 0.539546850 0.358099470
0.444714370 0.472904640 0.349097550
0.373330120 0.421434310 0.482461690
0.610980850 0.576817570 0.446232190
0.645079340 0.726567150 0.442753020
0.637778910 0.422257800 0.437273170
0.571782530 0.321387650 0.365742860
0.567213320 0.366228020 0.561834310
0.280434000 0.520522620 0.183233580
0.306806780 0.511610080 0.353956360
0.191488130 0.562144420 0.148809950
0.131885710 0.595684570 0.272103320
0.600746150 0.585435530 0.339234540
0.629752510 0.500686340 0.465471470
0.639888440 0.715136890 0.332619180
0.692120040 0.769933030 0.456822430
0.392035450 0.474648920 0.398001670
0.344501210 0.459603700 0.568713380
0.458115750 0.556816050 0.341006900
0.591823350 0.370853140 0.454812260
0.602447830 0.385809170 0.647670750
0.606222210 0.257915310 0.328077130
0.202653890 0.498847630 0.382250110
0.222316690 0.577876210 0.347279280
0.255490410 0.542921490 0.153207420
0.260515740 0.372994580 0.341699670
0.297569950 0.377055460 0.249246100
0.239158720 0.379819680 0.231083290
0.109465750 0.462205210 0.175512730
0.120301270 0.438422270 0.287685800
0.157907050 0.415205100 0.202009090
0.172677710 0.584941210 0.106134090
0.103622990 0.582450090 0.297611810
0.374634790 0.559288310 0.268859950
0.358402880 0.597820860 0.420579350
0.472773160 0.429375890 0.405508530
0.447263580 0.446146730 0.255366480
0.341806710 0.371533270 0.444375760
0.413183880 0.387916450 0.522013970
0.312808570 0.476350460 0.557488280
0.360137430 0.490738410 0.612324230
0.488630170 0.565455820 0.313498190
0.455960310 0.581906670 0.399668620
0.645391840 0.641695310 0.561009650
0.686266110 0.625047430 0.477503660
0.614539290 0.624071440 0.311108630
0.559281650 0.579223280 0.580509030
0.540481600 0.536737220 0.482182930
0.538277540 0.626202410 0.487896400
0.595579380 0.826521650 0.458495790
0.598556930 0.781910220 0.560806920
0.564410120 0.751991590 0.472907080
0.647572240 0.751959920 0.293352960
0.692278360 0.803523590 0.503895460
0.648528470 0.417298570 0.340516480
0.676782570 0.401406290 0.492043830
0.530233720 0.289257040 0.399986770
0.563899830 0.364136520 0.287113810
0.529422410 0.415324200 0.569336680
0.550036450 0.296957260 0.572779770
0.608245740 0.434210320 0.663592770
0.629329430 0.356485390 0.661714930
0.631107380 0.269043730 0.283646880
0.615695750 0.219344260 0.368032430
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)
0.21410254 0.52709372 0.32341209
0.26593203 0.39635044 0.27616165
0.13595066 0.45558593 0.22540179
0.65133203 0.64037468 0.48837015
0.55750056 0.58148637 0.50718513
0.59663565 0.77593101 0.48783083
0.26792536 0.48966369 0.28243111
0.16742898 0.53525386 0.24315261
0.35852451 0.53954685 0.35809947
0.44471437 0.47290464 0.34909755
0.37333012 0.42143431 0.48246169
0.61098085 0.57681757 0.44623219
0.64507934 0.72656715 0.44275302
0.63777891 0.42225780 0.43727317
0.57178253 0.32138765 0.36574286
0.56721332 0.36622802 0.56183431
0.28043400 0.52052262 0.18323358
0.30680678 0.51161008 0.35395636
0.19148813 0.56214442 0.14880995
0.13188571 0.59568457 0.27210332
0.60074615 0.58543553 0.33923454
0.62975251 0.50068634 0.46547147
0.63988844 0.71513689 0.33261918
0.69212004 0.76993303 0.45682243
0.39203545 0.47464892 0.39800167
0.34450121 0.45960370 0.56871338
0.45811575 0.55681605 0.34100690
0.59182335 0.37085314 0.45481226
0.60244783 0.38580917 0.64767075
0.60622221 0.25791531 0.32807713
0.20265389 0.49884763 0.38225011
0.22231669 0.57787621 0.34727928
0.25549041 0.54292149 0.15320742
0.26051574 0.37299458 0.34169967
0.29756995 0.37705546 0.24924610
0.23915872 0.37981968 0.23108329
0.10946575 0.46220521 0.17551273
0.12030127 0.43842227 0.28768580
0.15790705 0.41520510 0.20200909
0.17267771 0.58494121 0.10613409
0.10362299 0.58245009 0.29761181
0.37463479 0.55928831 0.26885995
0.35840288 0.59782086 0.42057935
0.47277316 0.42937589 0.40550853
0.44726358 0.44614673 0.25536648
0.34180671 0.37153327 0.44437576
0.41318388 0.38791645 0.52201397
0.31280857 0.47635046 0.55748828
0.36013743 0.49073841 0.61232423
0.48863017 0.56545582 0.31349819
0.45596031 0.58190667 0.39966862
0.64539184 0.64169531 0.56100965
0.68626611 0.62504743 0.47750366
0.61453929 0.62407144 0.31110863
0.55928165 0.57922328 0.58050903
0.54048160 0.53673722 0.48218293
0.53827754 0.62620241 0.48789640
0.59557938 0.82652165 0.45849579
0.59855693 0.78191022 0.56080692
0.56441012 0.75199159 0.47290708
0.64757224 0.75195992 0.29335296
0.69227836 0.80352359 0.50389546
0.64852847 0.41729857 0.34051648
0.67678257 0.40140629 0.49204383
0.53023372 0.28925704 0.39998677
0.56389983 0.36413652 0.28711381
0.52942241 0.41532420 0.56933668
0.55003645 0.29695726 0.57277977
0.60824574 0.43421032 0.66359277
0.62932943 0.35648539 0.66171493
0.63110738 0.26904373 0.28364688
0.61569575 0.21934426 0.36803243
position of ions in cartesian coordinates (Angst):
6.42307620 10.54187440 4.85118135
7.97796090 7.92700880 4.14242475
4.07851980 9.11171860 3.38102685
19.53996090 12.80749360 7.32555225
16.72501680 11.62972740 7.60777695
17.89906950 15.51862020 7.31746245
8.03776080 9.79327380 4.23646665
5.02286940 10.70507720 3.64728915
10.75573530 10.79093700 5.37149205
13.34143110 9.45809280 5.23646325
11.19990360 8.42868620 7.23692535
18.32942550 11.53635140 6.69348285
19.35238020 14.53134300 6.64129530
19.13336730 8.44515600 6.55909755
17.15347590 6.42775300 5.48614290
17.01639960 7.32456040 8.42751465
8.41302000 10.41045240 2.74850370
9.20420340 10.23220160 5.30934540
5.74464390 11.24288840 2.23214925
3.95657130 11.91369140 4.08154980
18.02238450 11.70871060 5.08851810
18.89257530 10.01372680 6.98207205
19.19665320 14.30273780 4.98928770
20.76360120 15.39866060 6.85233645
11.76106350 9.49297840 5.97002505
10.33503630 9.19207400 8.53070070
13.74347250 11.13632100 5.11510350
17.75470050 7.41706280 6.82218390
18.07343490 7.71618340 9.71506125
18.18666630 5.15830620 4.92115695
6.07961670 9.97695260 5.73375165
6.66950070 11.55752420 5.20918920
7.66471230 10.85842980 2.29811130
7.81547220 7.45989160 5.12549505
8.92709850 7.54110920 3.73869150
7.17476160 7.59639360 3.46624935
3.28397250 9.24410420 2.63269095
3.60903810 8.76844540 4.31528700
4.73721150 8.30410200 3.03013635
5.18033130 11.69882420 1.59201135
3.10868970 11.64900180 4.46417715
11.23904370 11.18576620 4.03289925
10.75208640 11.95641720 6.30869025
14.18319480 8.58751780 6.08262795
13.41790740 8.92293460 3.83049720
10.25420130 7.43066540 6.66563640
12.39551640 7.75832900 7.83020955
9.38425710 9.52700920 8.36232420
10.80412290 9.81476820 9.18486345
14.65890510 11.30911640 4.70247285
13.67880930 11.63813340 5.99502930
19.36175520 12.83390620 8.41514475
20.58798330 12.50094860 7.16255490
18.43617870 12.48142880 4.66662945
16.77844950 11.58446560 8.70763545
16.21444800 10.73474440 7.23274395
16.14832620 12.52404820 7.31844600
17.86738140 16.53043300 6.87743685
17.95670790 15.63820440 8.41210380
16.93230360 15.03983180 7.09360620
19.42716720 15.03919840 4.40029440
20.76835080 16.07047180 7.55843190
19.45585410 8.34597140 5.10774720
20.30347710 8.02812580 7.38065745
15.90701160 5.78514080 5.99980155
16.91699490 7.28273040 4.30670715
15.88267230 8.30648400 8.54005020
16.50109350 5.93914520 8.59169655
18.24737220 8.68420640 9.95389155
18.87988290 7.12970780 9.92572395
18.93322140 5.38087460 4.25470320
18.47087250 4.38688520 5.52048645
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2386
Maximum index for augmentation-charges 1426 (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) : 0.1448138E+04 (-0.4422676E+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 = 14586.40827500
-Hartree energ DENC = -20102.81913601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99614016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03837651
eigenvalues EBANDS = -1105.33565811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.13794973 eV
energy without entropy = 1448.09957322 energy(sigma->0) = 1448.12515756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217326E+04 (-0.1140290E+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 = 14586.40827500
-Hartree energ DENC = -20102.81913601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99614016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05977323
eigenvalues EBANDS = -2322.68270133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.81230323 eV
energy without entropy = 230.75253000 energy(sigma->0) = 230.79237882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5950699E+03 (-0.5918753E+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 = 14586.40827500
-Hartree energ DENC = -20102.81913601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99614016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02306687
eigenvalues EBANDS = -2917.71591146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.25761327 eV
energy without entropy = -364.28068013 energy(sigma->0) = -364.26530222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6899706E+02 (-0.6874272E+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 = 14586.40827500
-Hartree energ DENC = -20102.81913601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99614016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031194
eigenvalues EBANDS = -2986.72021703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25467376 eV
energy without entropy = -433.28498570 energy(sigma->0) = -433.26477774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1562451E+01 (-0.1559631E+01)
number of electron 184.0000149 magnetization
augmentation part 8.2837748 magnetization
Broyden mixing:
rms(total) = 0.42692E+01 rms(broyden)= 0.42668E+01
rms(prec ) = 0.44294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20102.81913601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99614016
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03090947
eigenvalues EBANDS = -2988.28326517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81712438 eV
energy without entropy = -434.84803384 energy(sigma->0) = -434.82742753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597038E+02 (-0.1494105E+02)
number of electron 184.0000123 magnetization
augmentation part 6.3842359 magnetization
Broyden mixing:
rms(total) = 0.20875E+01 rms(broyden)= 0.20868E+01
rms(prec ) = 0.21257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20532.03038735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31214843
PAW double counting = 10142.29194238 -9996.81156923
entropy T*S EENTRO = 0.03260779
eigenvalues EBANDS = -2533.29146749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.84674488 eV
energy without entropy = -388.87935267 energy(sigma->0) = -388.85761415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3478724E+01 (-0.1310318E+01)
number of electron 184.0000121 magnetization
augmentation part 6.0944123 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20674.51123855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50551969
PAW double counting = 15067.06672860 -14922.30481057
entropy T*S EENTRO = 0.01665613
eigenvalues EBANDS = -2394.79085635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.36802046 eV
energy without entropy = -385.38467659 energy(sigma->0) = -385.37357250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476157E+01 (-0.1844913E+00)
number of electron 184.0000122 magnetization
augmentation part 6.1875312 magnetization
Broyden mixing:
rms(total) = 0.42863E+00 rms(broyden)= 0.42858E+00
rms(prec ) = 0.44786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2800 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20748.39692620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50887844
PAW double counting = 17301.18999668 -17156.64328118
entropy T*S EENTRO = 0.03723075
eigenvalues EBANDS = -2323.23774274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89186366 eV
energy without entropy = -383.92909441 energy(sigma->0) = -383.90427391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5429248E+00 (-0.1228251E+00)
number of electron 184.0000122 magnetization
augmentation part 6.1620215 magnetization
Broyden mixing:
rms(total) = 0.99132E-01 rms(broyden)= 0.99020E-01
rms(prec ) = 0.11933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
2.3221 1.0409 1.0409 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20832.54238526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68320399
PAW double counting = 18988.19315358 -18843.94882908
entropy T*S EENTRO = 0.01480456
eigenvalues EBANDS = -2242.39886722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34893883 eV
energy without entropy = -383.36374339 energy(sigma->0) = -383.35387368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6049896E-01 (-0.1012630E-01)
number of electron 184.0000122 magnetization
augmentation part 6.1504681 magnetization
Broyden mixing:
rms(total) = 0.82890E-01 rms(broyden)= 0.82857E-01
rms(prec ) = 0.99907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
2.2745 1.2581 0.9280 1.0366 1.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20852.00443562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22196995
PAW double counting = 19071.22522824 -18926.95558939
entropy T*S EENTRO = 0.02716373
eigenvalues EBANDS = -2223.45275737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28843987 eV
energy without entropy = -383.31560360 energy(sigma->0) = -383.29749444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3549978E-01 (-0.1380770E-01)
number of electron 184.0000121 magnetization
augmentation part 6.1489648 magnetization
Broyden mixing:
rms(total) = 0.83277E-01 rms(broyden)= 0.83124E-01
rms(prec ) = 0.98226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.0712 1.8807 1.0731 1.0731 0.7126 0.7126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20867.13748515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44885517
PAW double counting = 19059.00704426 -18914.67019285
entropy T*S EENTRO = 0.03984832
eigenvalues EBANDS = -2208.59099042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25294008 eV
energy without entropy = -383.29278840 energy(sigma->0) = -383.26622286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2022954E-01 (-0.1735171E-01)
number of electron 184.0000122 magnetization
augmentation part 6.1490325 magnetization
Broyden mixing:
rms(total) = 0.53182E-01 rms(broyden)= 0.52899E-01
rms(prec ) = 0.67781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.2806 2.2806 1.1122 1.1122 0.7754 0.7754 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20880.33978531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67066753
PAW double counting = 19045.12700384 -18900.75265308
entropy T*S EENTRO = 0.04614550
eigenvalues EBANDS = -2195.63406962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23271054 eV
energy without entropy = -383.27885604 energy(sigma->0) = -383.24809237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1499639E-01 (-0.8346979E-02)
number of electron 184.0000121 magnetization
augmentation part 6.1458800 magnetization
Broyden mixing:
rms(total) = 0.46794E-01 rms(broyden)= 0.46605E-01
rms(prec ) = 0.56596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.5897 2.5897 1.1170 1.1170 0.9228 0.8345 0.8345 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20896.53239317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94994905
PAW double counting = 19044.91550864 -18900.50900563
entropy T*S EENTRO = 0.04720123
eigenvalues EBANDS = -2179.73895486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21771415 eV
energy without entropy = -383.26491538 energy(sigma->0) = -383.23344790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4362474E-02 (-0.1050323E-02)
number of electron 184.0000121 magnetization
augmentation part 6.1435303 magnetization
Broyden mixing:
rms(total) = 0.40063E-01 rms(broyden)= 0.40050E-01
rms(prec ) = 0.47474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
2.7397 2.7397 0.9843 0.9843 1.1514 1.1514 0.9607 0.5990 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20909.61972563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13754276
PAW double counting = 19033.04823517 -18888.61903747
entropy T*S EENTRO = 0.04951321
eigenvalues EBANDS = -2166.85986032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21335168 eV
energy without entropy = -383.26286489 energy(sigma->0) = -383.22985608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3570048E-02 (-0.1707676E-02)
number of electron 184.0000121 magnetization
augmentation part 6.1430943 magnetization
Broyden mixing:
rms(total) = 0.15915E-01 rms(broyden)= 0.15792E-01
rms(prec ) = 0.22563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.8125 2.8125 1.3353 1.3353 0.9308 0.9308 0.9876 0.9876 0.5795 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20919.48750462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23498412
PAW double counting = 19013.55696817 -18869.11665939
entropy T*S EENTRO = 0.05234943
eigenvalues EBANDS = -2157.10704003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21692173 eV
energy without entropy = -383.26927115 energy(sigma->0) = -383.23437154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1055946E-01 (-0.4749313E-03)
number of electron 184.0000121 magnetization
augmentation part 6.1419516 magnetization
Broyden mixing:
rms(total) = 0.24343E-01 rms(broyden)= 0.24288E-01
rms(prec ) = 0.27767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
3.1954 2.5882 1.3792 1.3792 0.9584 0.9584 0.9941 0.9941 0.5695 0.4339
0.4339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20926.82905072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28654383
PAW double counting = 19000.91818291 -18856.47512575
entropy T*S EENTRO = 0.05015451
eigenvalues EBANDS = -2149.82816657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22748119 eV
energy without entropy = -383.27763570 energy(sigma->0) = -383.24419936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2328741E-02 (-0.2152315E-03)
number of electron 184.0000121 magnetization
augmentation part 6.1423031 magnetization
Broyden mixing:
rms(total) = 0.16830E-01 rms(broyden)= 0.16825E-01
rms(prec ) = 0.19804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
3.3751 2.5288 1.5034 1.5034 1.0484 1.0484 1.0917 1.0917 0.6209 0.6209
0.4396 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20929.78240780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31399619
PAW double counting = 18999.35444752 -18854.90861585
entropy T*S EENTRO = 0.05092754
eigenvalues EBANDS = -2146.90813813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22980993 eV
energy without entropy = -383.28073747 energy(sigma->0) = -383.24678578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7823203E-02 (-0.1553921E-03)
number of electron 184.0000121 magnetization
augmentation part 6.1418051 magnetization
Broyden mixing:
rms(total) = 0.16524E-01 rms(broyden)= 0.16519E-01
rms(prec ) = 0.18908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
4.3061 2.5610 1.9901 1.3217 1.0548 1.0548 0.9895 0.9895 0.9258 0.9258
0.4191 0.4966 0.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20934.46854134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34885720
PAW double counting = 19000.51370406 -18856.06770673
entropy T*S EENTRO = 0.05112504
eigenvalues EBANDS = -2142.26505195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23763313 eV
energy without entropy = -383.28875817 energy(sigma->0) = -383.25467481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6156147E-02 (-0.1775308E-03)
number of electron 184.0000121 magnetization
augmentation part 6.1415529 magnetization
Broyden mixing:
rms(total) = 0.89135E-02 rms(broyden)= 0.88702E-02
rms(prec ) = 0.10630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
4.5078 2.4697 1.7301 1.7301 1.1762 1.1762 0.9699 0.9699 1.0606 0.7819
0.7819 0.4158 0.4706 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20938.92288278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36628862
PAW double counting = 18994.58850277 -18850.13734746
entropy T*S EENTRO = 0.05017618
eigenvalues EBANDS = -2137.83850721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24378928 eV
energy without entropy = -383.29396546 energy(sigma->0) = -383.26051467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4339001E-02 (-0.4611183E-04)
number of electron 184.0000121 magnetization
augmentation part 6.1420195 magnetization
Broyden mixing:
rms(total) = 0.42187E-02 rms(broyden)= 0.41996E-02
rms(prec ) = 0.56832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
5.3092 2.4584 2.4584 1.4196 1.4196 0.9290 0.9290 1.0769 1.0147 1.0147
0.8318 0.8318 0.4162 0.4682 0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20940.30930197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37248290
PAW double counting = 18997.28289438 -18852.83094869
entropy T*S EENTRO = 0.05086132
eigenvalues EBANDS = -2136.46409682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24812828 eV
energy without entropy = -383.29898960 energy(sigma->0) = -383.26508206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6219782E-02 (-0.4104965E-04)
number of electron 184.0000121 magnetization
augmentation part 6.1416615 magnetization
Broyden mixing:
rms(total) = 0.56445E-02 rms(broyden)= 0.56303E-02
rms(prec ) = 0.64719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
6.2484 2.8941 2.3976 1.6955 1.6955 1.2491 1.0132 1.0132 1.0547 1.0547
0.8135 0.8135 0.7173 0.4169 0.4691 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20942.58792492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37818024
PAW double counting = 18999.73852414 -18855.28694624
entropy T*S EENTRO = 0.05098630
eigenvalues EBANDS = -2134.19714818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25434806 eV
energy without entropy = -383.30533436 energy(sigma->0) = -383.27134350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5356114E-02 (-0.3726268E-04)
number of electron 184.0000121 magnetization
augmentation part 6.1414714 magnetization
Broyden mixing:
rms(total) = 0.19709E-02 rms(broyden)= 0.19634E-02
rms(prec ) = 0.24390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
6.7649 2.9748 2.3742 1.6303 1.6303 1.2753 1.1163 1.1163 0.9750 0.9750
0.9959 0.7681 0.7681 0.7112 0.4168 0.4693 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20943.97938315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37549231
PAW double counting = 19001.84501407 -18857.39306736
entropy T*S EENTRO = 0.05099869
eigenvalues EBANDS = -2132.80873934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25970418 eV
energy without entropy = -383.31070287 energy(sigma->0) = -383.27670374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1583638E-02 (-0.8905874E-05)
number of electron 184.0000121 magnetization
augmentation part 6.1415497 magnetization
Broyden mixing:
rms(total) = 0.20534E-02 rms(broyden)= 0.20466E-02
rms(prec ) = 0.23777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
6.8379 3.1660 2.4022 1.9529 1.9529 1.1068 1.1068 0.9260 0.9260 1.0968
1.0968 1.0548 0.7482 0.7482 0.7570 0.4168 0.4692 0.4692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.22824730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37256403
PAW double counting = 19001.73609624 -18857.28353245
entropy T*S EENTRO = 0.05100321
eigenvalues EBANDS = -2132.55915214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26128782 eV
energy without entropy = -383.31229103 energy(sigma->0) = -383.27828889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1710480E-02 (-0.6952708E-05)
number of electron 184.0000121 magnetization
augmentation part 6.1415866 magnetization
Broyden mixing:
rms(total) = 0.10658E-02 rms(broyden)= 0.10627E-02
rms(prec ) = 0.13413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
7.6099 3.6456 2.3586 2.3586 1.6712 1.6712 1.0494 1.0494 1.1279 1.1279
0.9189 0.9189 0.9040 0.7739 0.7739 0.7652 0.4168 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.34631083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36850917
PAW double counting = 19002.03549110 -18857.58297494
entropy T*S EENTRO = 0.05092397
eigenvalues EBANDS = -2132.43861736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26299830 eV
energy without entropy = -383.31392226 energy(sigma->0) = -383.27997295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1409091E-02 (-0.6109079E-05)
number of electron 184.0000121 magnetization
augmentation part 6.1415839 magnetization
Broyden mixing:
rms(total) = 0.81280E-03 rms(broyden)= 0.81071E-03
rms(prec ) = 0.96088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
7.8808 3.9986 2.3710 2.3710 1.7314 1.7314 1.0606 1.0606 0.8884 0.8884
1.1054 1.1054 0.8077 0.8077 0.9010 0.8206 0.8206 0.4168 0.4695 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.52647752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36510201
PAW double counting = 19002.37697345 -18857.92407884
entropy T*S EENTRO = 0.05101529
eigenvalues EBANDS = -2132.25692238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26440739 eV
energy without entropy = -383.31542268 energy(sigma->0) = -383.28141248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4207526E-03 (-0.1137114E-05)
number of electron 184.0000121 magnetization
augmentation part 6.1415484 magnetization
Broyden mixing:
rms(total) = 0.55329E-03 rms(broyden)= 0.55253E-03
rms(prec ) = 0.65807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
8.0293 4.4093 2.5020 2.5020 1.8449 1.8449 1.1807 1.1807 1.0589 1.0589
0.9548 0.9548 0.9697 0.8799 0.8799 0.8098 0.8098 0.7451 0.4168 0.4695
0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.57991075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36432103
PAW double counting = 19002.15278619 -18857.69999255
entropy T*S EENTRO = 0.05094706
eigenvalues EBANDS = -2132.20295972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26482814 eV
energy without entropy = -383.31577520 energy(sigma->0) = -383.28181049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3644505E-03 (-0.1589766E-05)
number of electron 184.0000121 magnetization
augmentation part 6.1415195 magnetization
Broyden mixing:
rms(total) = 0.38970E-03 rms(broyden)= 0.38906E-03
rms(prec ) = 0.47299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
8.1588 4.9017 2.5601 2.5601 1.9081 1.9081 1.2852 1.1192 1.1192 1.1450
1.1450 0.9601 0.9601 0.8819 0.8819 0.7882 0.7882 0.8151 0.8151 0.4168
0.4695 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.61339445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36435150
PAW double counting = 19002.36806605 -18857.91541789
entropy T*S EENTRO = 0.05100007
eigenvalues EBANDS = -2132.16977846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26519259 eV
energy without entropy = -383.31619266 energy(sigma->0) = -383.28219261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1909666E-03 (-0.4467038E-06)
number of electron 184.0000121 magnetization
augmentation part 6.1414935 magnetization
Broyden mixing:
rms(total) = 0.23449E-03 rms(broyden)= 0.23396E-03
rms(prec ) = 0.28814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
8.4912 5.5041 2.7814 2.4221 2.1584 1.7158 1.7158 1.0924 1.0924 1.1792
1.1792 1.0019 1.0019 0.9466 0.9466 0.8042 0.8042 0.8690 0.8690 0.7733
0.4168 0.4695 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.62791826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36416143
PAW double counting = 19002.24851379 -18857.79589623
entropy T*S EENTRO = 0.05096713
eigenvalues EBANDS = -2132.15519201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26538356 eV
energy without entropy = -383.31635068 energy(sigma->0) = -383.28237260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1148732E-03 (-0.4362331E-06)
number of electron 184.0000121 magnetization
augmentation part 6.1415077 magnetization
Broyden mixing:
rms(total) = 0.17731E-03 rms(broyden)= 0.17699E-03
rms(prec ) = 0.21149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
8.4884 5.6795 2.9398 2.4788 2.0750 2.0750 1.1768 1.1768 1.2888 1.2888
1.0788 1.0788 0.9487 0.9487 0.8533 0.8533 0.9595 0.9595 0.7858 0.7858
0.7707 0.4168 0.4695 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.64094910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36398197
PAW double counting = 19002.20234924 -18857.74972536
entropy T*S EENTRO = 0.05095627
eigenvalues EBANDS = -2132.14209204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26549843 eV
energy without entropy = -383.31645470 energy(sigma->0) = -383.28248385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3559127E-04 (-0.1074272E-06)
number of electron 184.0000121 magnetization
augmentation part 6.1415030 magnetization
Broyden mixing:
rms(total) = 0.92292E-04 rms(broyden)= 0.92038E-04
rms(prec ) = 0.11930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
8.6164 6.1325 3.4448 2.6514 2.3608 1.7711 1.7711 1.3932 1.3932 1.3291
1.0993 1.0993 0.9618 0.9618 1.0476 1.0476 0.8414 0.8414 0.7822 0.7822
0.8364 0.7812 0.4168 0.4695 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.64656561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36406665
PAW double counting = 19002.20968112 -18857.75706921
entropy T*S EENTRO = 0.05096672
eigenvalues EBANDS = -2132.13659427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26553402 eV
energy without entropy = -383.31650074 energy(sigma->0) = -383.28252293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4557911E-04 (-0.1898432E-06)
number of electron 184.0000121 magnetization
augmentation part 6.1414989 magnetization
Broyden mixing:
rms(total) = 0.13544E-03 rms(broyden)= 0.13516E-03
rms(prec ) = 0.14802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
8.6964 6.4197 3.8135 2.6742 2.1331 1.9730 1.9730 1.5813 1.1721 1.1721
1.0711 1.0711 0.9555 0.9555 1.0455 1.0455 0.9816 0.9816 0.8448 0.8448
0.7773 0.7773 0.7614 0.4695 0.4695 0.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.65599681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36405901
PAW double counting = 19002.14726231 -18857.69467316
entropy T*S EENTRO = 0.05096557
eigenvalues EBANDS = -2132.12717712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26557960 eV
energy without entropy = -383.31654517 energy(sigma->0) = -383.28256812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1065576E-04 (-0.6061460E-07)
number of electron 184.0000121 magnetization
augmentation part 6.1414987 magnetization
Broyden mixing:
rms(total) = 0.97675E-04 rms(broyden)= 0.97652E-04
rms(prec ) = 0.10695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
8.7694 6.5549 4.0099 2.5754 2.0775 2.0775 1.7937 1.7937 1.2181 1.2181
1.0055 1.0055 1.0240 1.0240 0.4168 0.4695 0.4695 1.0528 1.0528 0.8787
0.8787 0.9429 0.9429 0.8169 0.8169 0.7548 0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.66014429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36404991
PAW double counting = 19002.15686904 -18857.70426051
entropy T*S EENTRO = 0.05096897
eigenvalues EBANDS = -2132.12305397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26559026 eV
energy without entropy = -383.31655922 energy(sigma->0) = -383.28257991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4081065E-05 (-0.3526539E-07)
number of electron 184.0000121 magnetization
augmentation part 6.1414987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14586.40827500
-Hartree energ DENC = -20944.66163952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36405522
PAW double counting = 19002.16483790 -18857.71221337
entropy T*S EENTRO = 0.05096953
eigenvalues EBANDS = -2132.12158469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26559434 eV
energy without entropy = -383.31656387 energy(sigma->0) = -383.28258418
--------------------------------------------------------------------------------------------------------
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 -57.5123 2 -57.3798 3 -57.9291 4 -57.6852 5 -57.4859
6 -58.0461 7 -93.0012 8 -93.4579 9 -93.0065 10 -92.7550
11 -92.7898 12 -93.1219 13 -93.6185 14 -93.1201 15 -92.8796
16 -92.8025 17 -79.3356 18 -79.6838 19 -80.3745 20 -80.1841
21 -79.6632 22 -79.7801 23 -80.4842 24 -80.2811 25 -71.9843
26 -72.2546 27 -72.1491 28 -71.9516 29 -72.1960 30 -72.3828
31 -41.6653 32 -41.5577 33 -43.3787 34 -41.1700 35 -41.1293
36 -41.2351 37 -41.7450 38 -41.7808 39 -41.7043 40 -44.7353
41 -44.6594 42 -39.7102 43 -39.7863 44 -39.7839 45 -39.7088
46 -39.7107 47 -39.7992 48 -42.8779 49 -42.9442 50 -42.8150
51 -42.9383 52 -41.8270 53 -41.7131 54 -43.7845 55 -41.3641
56 -41.3530 57 -41.3621 58 -41.7993 59 -41.8284 60 -41.7693
61 -44.8081 62 -44.6603 63 -39.9397 64 -39.8185 65 -39.8799
66 -39.9781 67 -39.6638 68 -39.8584 69 -43.0077 70 -42.9384
71 -42.9924 72 -43.0948
E-fermi : -5.2138 XC(G=0): -1.0298 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0349 2.00000
2 -24.9535 2.00000
3 -24.4888 2.00000
4 -24.4043 2.00000
5 -24.2660 2.00000
6 -24.0461 2.00000
7 -23.7050 2.00000
8 -23.5130 2.00000
9 -20.6149 2.00000
10 -20.5239 2.00000
11 -20.3720 2.00000
12 -20.3313 2.00000
13 -19.5313 2.00000
14 -19.5098 2.00000
15 -17.3059 2.00000
16 -17.1996 2.00000
17 -16.8317 2.00000
18 -16.6644 2.00000
19 -16.3926 2.00000
20 -16.2346 2.00000
21 -13.7064 2.00000
22 -13.5516 2.00000
23 -13.3819 2.00000
24 -13.1909 2.00000
25 -12.8276 2.00000
26 -12.7722 2.00000
27 -12.5508 2.00000
28 -12.4475 2.00000
29 -12.3522 2.00000
30 -12.0858 2.00000
31 -11.8112 2.00000
32 -11.5799 2.00000
33 -11.4389 2.00000
34 -11.4038 2.00000
35 -11.2812 2.00000
36 -11.2398 2.00000
37 -10.5501 2.00000
38 -10.5161 2.00000
39 -10.2839 2.00000
40 -10.1533 2.00000
41 -10.0242 2.00000
42 -9.8938 2.00000
43 -9.8343 2.00000
44 -9.7499 2.00000
45 -9.6769 2.00000
46 -9.6232 2.00000
47 -9.5252 2.00000
48 -9.4984 2.00000
49 -9.3849 2.00000
50 -9.3724 2.00000
51 -9.2631 2.00000
52 -9.1906 2.00000
53 -9.0848 2.00000
54 -9.0521 2.00000
55 -9.0356 2.00000
56 -8.9039 2.00000
57 -8.7941 2.00000
58 -8.6881 2.00000
59 -8.6218 2.00000
60 -8.6175 2.00000
61 -8.5227 2.00000
62 -8.4243 2.00000
63 -8.2171 2.00000
64 -8.1906 2.00000
65 -8.1153 2.00000
66 -8.0331 2.00000
67 -7.8902 2.00000
68 -7.8801 2.00000
69 -7.8597 2.00000
70 -7.7443 2.00000
71 -7.5480 2.00000
72 -7.5403 2.00000
73 -7.4655 2.00000
74 -7.3272 2.00000
75 -7.2365 2.00000
76 -7.1600 2.00000
77 -7.1417 2.00000
78 -6.9816 2.00000
79 -6.9317 2.00000
80 -6.8326 2.00000
81 -6.8041 2.00000
82 -6.6922 2.00000
83 -6.6484 2.00000
84 -6.5227 2.00000
85 -6.1169 2.00000
86 -6.0282 2.00000
87 -5.8950 2.00002
88 -5.8170 2.00017
89 -5.4653 2.07060
90 -5.4194 2.05560
91 -5.3715 1.97414
92 -5.3482 1.89947
93 -0.8390 -0.00000
94 -0.7311 -0.00000
95 -0.3977 -0.00000
96 -0.3286 -0.00000
97 -0.2121 -0.00000
98 -0.1233 -0.00000
99 -0.0463 -0.00000
100 -0.0059 -0.00000
101 0.1597 0.00000
102 0.2291 0.00000
103 0.2461 0.00000
104 0.3297 0.00000
105 0.3853 0.00000
106 0.3945 0.00000
107 0.5152 0.00000
108 0.5260 0.00000
109 0.5451 0.00000
110 0.6067 0.00000
111 0.6132 0.00000
112 0.6728 0.00000
113 0.6887 0.00000
114 0.7064 0.00000
115 0.7558 0.00000
116 0.7890 0.00000
117 0.7954 0.00000
118 0.8270 0.00000
119 0.8481 0.00000
120 0.8736 0.00000
121 0.8988 0.00000
122 0.9176 0.00000
123 0.9563 0.00000
124 1.0406 0.00000
125 1.0655 0.00000
126 1.0787 0.00000
127 1.1004 0.00000
128 1.1127 0.00000
129 1.1524 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 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426
-0.004 -0.006 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.638 0.003
0.003 0.005 0.005 -0.001 8.426 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.289 -3.094 0.099 0.200 -0.038 0.015 0.031 -0.006
-3.094 1.341 -0.075 -0.159 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.591 -0.001 -0.006 0.137 -0.003 0.006
0.200 -0.159 -0.001 1.590 0.005 -0.003 0.132 -0.001
-0.038 0.036 -0.006 0.005 1.610 0.006 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.001 0.125 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 4847.73183 4169.53991 5569.12386 628.62116 -479.37578 1268.08605
Hartree 6833.14359 6291.18630 7820.33674 550.07725 -409.69053 1238.67801
E(xc) -723.92479 -724.30601 -724.19492 0.15496 -0.25710 -0.20713
Local -13667.50929-12450.73681-15361.49944 -1175.48068 869.57597 -2512.30940
n-local -65.68787 -61.62326 -63.15133 -0.44722 -0.04820 -1.08662
augment 10.83276 10.21230 9.91597 -0.29487 1.43016 0.00351
Kinetic 2744.68555 2742.36279 2725.88979 -1.21013 17.20027 8.05176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9654828 -10.6020231 -10.8165791 1.4204727 -1.1652097 1.2161764
in kB -1.4180129 -1.8873690 -1.9255642 0.2528721 -0.2074303 0.2165034
external PRESSURE = -1.7436487 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.319E+02 -.105E+03 -.994E+02 0.305E+02 0.102E+03 -.109E+01 0.135E+01 0.336E+01 0.419E-04 -.539E-04 0.882E-04
0.593E+02 0.184E+03 0.258E+02 -.590E+02 -.181E+03 -.254E+02 -.333E+00 -.306E+01 -.339E+00 0.860E-04 -.161E-04 0.552E-04
0.155E+03 0.113E+03 0.258E+02 -.153E+03 -.110E+03 -.256E+02 -.179E+01 -.255E+01 -.213E+00 0.213E-04 0.292E-04 0.849E-05
-.146E+03 -.280E+02 -.963E+02 0.144E+03 0.280E+02 0.936E+02 0.203E+01 0.182E+00 0.276E+01 0.663E-06 0.911E-04 0.138E-04
0.740E+02 -.620E+02 -.113E+03 -.711E+02 0.623E+02 0.113E+03 -.306E+01 -.155E+00 0.804E+00 -.157E-03 0.161E-03 0.241E-04
0.531E+02 -.149E+03 -.617E+02 -.509E+02 0.147E+03 0.604E+02 -.215E+01 0.173E+01 0.128E+01 -.394E-04 -.160E-04 0.783E-04
0.862E+02 0.559E+02 0.624E+00 -.885E+02 -.575E+02 -.188E+01 0.201E+01 0.158E+01 0.111E+01 0.310E-04 -.847E-04 -.178E-04
0.118E+03 0.229E+02 -.185E+02 -.118E+03 -.258E+02 0.204E+02 -.384E-01 0.294E+01 -.195E+01 -.109E-05 -.574E-04 0.410E-04
-.159E+02 -.161E+03 0.199E+02 0.174E+02 0.163E+03 -.219E+02 -.168E+01 -.209E+01 0.200E+01 0.401E-03 -.290E-03 0.255E-03
-.582E+02 0.104E+03 0.784E+02 0.599E+02 -.104E+03 -.780E+02 -.192E+01 -.103E+00 -.491E+00 -.529E-03 0.405E-04 0.172E-03
0.162E+02 0.163E+03 -.819E+02 -.164E+02 -.165E+03 0.829E+02 0.109E+00 0.217E+01 -.821E+00 -.944E-04 0.427E-03 -.179E-04
-.561E+02 -.506E+02 -.484E+02 0.538E+02 0.536E+02 0.498E+02 0.241E+01 -.319E+01 -.108E+01 -.295E-04 0.197E-03 -.908E-04
-.416E+02 -.896E+02 -.546E+02 0.401E+02 0.893E+02 0.571E+02 0.150E+01 0.504E+00 -.247E+01 -.576E-04 0.379E-04 0.209E-04
-.206E+03 0.105E+03 0.527E+02 0.208E+03 -.107E+03 -.542E+02 -.231E+01 0.208E+01 0.162E+01 0.349E-03 0.796E-04 -.209E-03
0.498E+02 0.993E+02 0.878E+02 -.517E+02 -.997E+02 -.895E+02 0.205E+01 0.314E+00 0.217E+01 -.254E-03 -.980E-04 -.220E-03
0.720E+02 0.114E+03 -.986E+02 -.734E+02 -.114E+03 0.101E+03 0.119E+01 0.332E+00 -.245E+01 -.371E-03 -.937E-04 -.201E-04
-.797E+02 -.547E+02 0.267E+03 0.115E+03 0.493E+02 -.278E+03 -.353E+02 0.546E+01 0.113E+02 0.152E-03 -.871E-04 0.281E-04
0.839E+02 -.632E+02 -.110E+03 -.910E+02 0.614E+02 0.129E+03 0.720E+01 0.187E+01 -.183E+02 0.386E-03 -.144E-03 0.943E-04
0.664E+02 -.115E+03 0.242E+03 -.321E+02 0.107E+03 -.241E+03 -.342E+02 0.825E+01 -.155E+01 0.601E-04 -.114E-03 -.604E-04
0.237E+03 -.227E+03 -.554E+02 -.221E+03 0.261E+03 0.477E+02 -.158E+02 -.336E+02 0.763E+01 0.394E-04 -.107E-03 0.150E-03
-.215E+01 0.109E+02 0.280E+03 -.198E+02 -.375E+02 -.295E+03 0.219E+02 0.264E+02 0.142E+02 -.209E-04 0.102E-03 -.222E-03
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-.829E+02 -.114E+03 0.253E+03 0.720E+02 0.815E+02 -.258E+03 0.110E+02 0.328E+02 0.496E+01 0.975E-05 -.132E-04 -.172E-03
-.307E+03 -.180E+03 -.200E+02 0.333E+03 0.169E+03 -.468E+01 -.262E+02 0.119E+02 0.248E+02 -.652E-04 -.719E-04 0.553E-04
-.371E+01 0.610E+02 -.160E+02 0.335E+01 -.625E+02 0.169E+02 0.448E+00 0.152E+01 -.106E+01 -.161E-03 0.246E-04 0.228E-03
0.956E+02 0.420E+02 -.205E+03 -.943E+02 -.576E+02 0.208E+03 -.136E+01 0.157E+02 -.342E+01 0.185E-04 -.438E-04 -.588E-04
-.393E+01 -.137E+03 0.995E+02 -.122E+02 0.139E+03 -.113E+03 0.165E+02 -.254E+01 0.133E+02 -.359E-03 -.974E-04 0.444E-04
-.413E+02 0.127E+03 0.341E+01 0.400E+02 -.128E+03 -.317E+01 0.118E+01 0.395E+00 -.284E+00 -.704E-04 -.206E-04 -.147E-03
-.718E+02 0.808E+02 -.211E+03 0.594E+02 -.860E+02 0.216E+03 0.126E+02 0.498E+01 -.508E+01 0.730E-04 0.321E-04 -.775E-04
-.726E+02 0.182E+03 0.100E+03 0.588E+02 -.183E+03 -.106E+03 0.141E+02 0.945E+00 0.569E+01 0.966E-05 -.216E-04 -.196E-04
0.444E+02 0.274E+02 -.723E+02 -.460E+02 -.301E+02 0.766E+02 0.160E+01 0.267E+01 -.425E+01 0.761E-05 -.590E-05 0.359E-04
0.930E+01 -.743E+02 -.422E+02 -.813E+01 0.791E+02 0.439E+02 -.118E+01 -.484E+01 -.176E+01 0.965E-05 -.702E-05 0.307E-04
0.450E+02 -.499E+02 0.769E+02 -.509E+02 0.535E+02 -.807E+02 0.597E+01 -.368E+01 0.384E+01 0.217E-04 -.119E-04 -.105E-04
0.274E+02 0.635E+02 -.495E+02 -.281E+02 -.658E+02 0.543E+02 0.756E+00 0.233E+01 -.479E+01 0.280E-04 -.383E-05 0.226E-04
-.354E+02 0.605E+02 0.337E+02 0.400E+02 -.625E+02 -.356E+02 -.463E+01 0.192E+01 0.198E+01 0.298E-04 -.890E-05 0.136E-04
0.500E+02 0.582E+02 0.413E+02 -.539E+02 -.598E+02 -.446E+02 0.386E+01 0.166E+01 0.330E+01 0.212E-04 -.108E-04 -.137E-06
0.722E+02 0.140E+02 0.470E+02 -.762E+02 -.134E+02 -.507E+02 0.390E+01 -.596E+00 0.368E+01 0.347E-04 -.146E-05 0.196E-04
0.572E+02 0.403E+02 -.477E+02 -.595E+02 -.420E+02 0.522E+02 0.229E+01 0.174E+01 -.452E+01 0.198E-04 0.195E-04 -.984E-05
0.377E+01 0.682E+02 0.276E+02 -.547E+00 -.722E+02 -.293E+02 -.320E+01 0.400E+01 0.174E+01 -.821E-05 0.273E-04 0.601E-05
0.659E+02 -.602E+02 0.928E+02 -.707E+02 0.643E+02 -.985E+02 0.472E+01 -.401E+01 0.566E+01 0.946E-05 -.135E-04 -.216E-04
0.114E+03 0.214E+01 -.448E+02 -.121E+03 -.420E+01 0.482E+02 0.739E+01 0.204E+01 -.333E+01 0.124E-04 -.861E-05 0.263E-04
-.878E+01 -.352E+02 0.498E+02 0.980E+01 0.361E+02 -.529E+02 -.111E+01 -.901E+00 0.294E+01 0.212E-04 -.355E-04 0.471E-04
0.899E+01 -.627E+02 -.290E+02 -.899E+01 0.651E+02 0.309E+02 0.201E-01 -.240E+01 -.191E+01 0.251E-04 -.609E-04 0.273E-04
-.146E+02 0.359E+02 -.100E+02 0.167E+02 -.379E+02 0.121E+02 -.179E+01 0.185E+01 -.181E+01 -.110E-03 0.194E-04 -.517E-05
-.635E+01 0.284E+02 0.546E+02 0.640E+01 -.294E+02 -.573E+02 -.162E+00 0.107E+01 0.281E+01 -.556E-04 0.140E-04 0.304E-04
0.269E+02 0.604E+02 -.292E+01 -.289E+02 -.625E+02 0.174E+01 0.196E+01 0.209E+01 0.119E+01 0.272E-04 0.639E-04 0.230E-04
-.166E+02 0.431E+02 -.323E+02 0.191E+02 -.445E+02 0.335E+02 -.246E+01 0.141E+01 -.125E+01 -.814E-04 0.675E-04 -.376E-04
0.859E+02 -.193E+02 -.266E+02 -.924E+02 0.214E+02 0.255E+02 0.664E+01 -.224E+01 0.112E+01 0.196E-03 -.618E-04 0.284E-04
-.179E+02 -.442E+02 -.785E+02 0.213E+02 0.485E+02 0.832E+02 -.329E+01 -.432E+01 -.470E+01 -.941E-04 -.112E-03 -.150E-03
-.559E+02 -.301E+02 0.519E+02 0.624E+02 0.316E+02 -.551E+02 -.638E+01 -.126E+01 0.299E+01 -.515E-04 -.552E-06 -.954E-05
0.766E+01 -.643E+02 -.574E+02 -.813E+01 0.682E+02 0.639E+02 0.575E+00 -.366E+01 -.620E+01 -.662E-04 -.264E-04 0.631E-05
-.213E+02 -.113E+02 -.852E+02 0.207E+02 0.114E+02 0.904E+02 0.827E+00 -.848E-01 -.519E+01 -.691E-05 0.300E-04 0.254E-04
-.957E+02 0.139E+02 -.733E+01 0.101E+03 -.154E+02 0.658E+01 -.504E+01 0.149E+01 0.742E+00 0.880E-05 0.116E-04 -.725E-05
-.388E+02 -.593E+02 0.822E+02 0.423E+02 0.661E+02 -.861E+02 -.342E+01 -.653E+01 0.377E+01 0.458E-06 0.138E-04 -.402E-04
0.901E+01 -.117E+02 -.843E+02 -.873E+01 0.114E+02 0.895E+02 -.195E+00 0.219E+00 -.534E+01 -.392E-04 0.438E-04 0.585E-04
0.399E+02 0.312E+02 -.301E+01 -.429E+02 -.357E+02 0.131E+01 0.253E+01 0.447E+01 0.185E+01 -.788E-04 0.625E-05 -.184E-04
0.461E+02 -.605E+02 -.726E+01 -.489E+02 0.647E+02 0.591E+01 0.280E+01 -.430E+01 0.139E+01 -.589E-04 0.429E-04 0.156E-05
0.116E+02 -.818E+02 0.140E+02 -.117E+02 0.866E+02 -.161E+02 0.219E+00 -.490E+01 0.210E+01 -.957E-05 -.880E-04 0.447E-04
0.418E+01 -.360E+02 -.731E+02 -.396E+01 0.366E+02 0.784E+02 -.205E+00 -.602E+00 -.530E+01 -.144E-04 -.135E-04 -.249E-04
0.620E+02 -.150E+02 -.825E-01 -.667E+02 0.127E+02 -.101E+01 0.475E+01 0.229E+01 0.108E+01 0.371E-04 0.230E-04 0.281E-04
-.345E+02 -.872E+02 0.888E+02 0.364E+02 0.934E+02 -.939E+02 -.195E+01 -.615E+01 0.520E+01 -.634E-05 -.267E-04 -.253E-04
-.368E+02 -.876E+02 -.733E+02 0.371E+02 0.931E+02 0.789E+02 -.282E+00 -.566E+01 -.584E+01 -.131E-04 -.334E-04 0.905E-05
-.465E+02 0.149E+02 0.521E+02 0.472E+02 -.151E+02 -.552E+02 -.679E+00 0.154E+00 0.301E+01 0.479E-04 0.166E-04 -.426E-04
-.718E+02 0.267E+02 -.190E+02 0.743E+02 -.277E+02 0.207E+02 -.243E+01 0.840E+00 -.172E+01 0.709E-04 -.480E-05 -.293E-04
0.362E+02 0.447E+02 -.286E+00 -.387E+02 -.460E+02 0.127E+01 0.259E+01 0.135E+01 -.103E+01 -.760E-04 -.197E-04 -.150E-04
0.568E+01 0.117E+01 0.529E+02 -.627E+01 0.807E+00 -.556E+02 0.535E+00 -.185E+01 0.255E+01 -.394E-04 0.159E-04 -.386E-04
0.354E+02 -.183E+01 -.286E+02 -.376E+02 0.366E+01 0.288E+02 0.229E+01 -.194E+01 -.236E+00 -.101E-03 0.253E-04 -.166E-04
0.174E+02 0.579E+02 -.249E+02 -.185E+02 -.609E+02 0.253E+02 0.112E+01 0.288E+01 -.369E+00 -.573E-04 -.436E-04 -.241E-04
-.275E+02 -.577E+02 -.566E+02 0.287E+02 0.648E+02 0.585E+02 -.118E+01 -.698E+01 -.180E+01 0.252E-04 0.170E-03 0.455E-04
-.760E+02 0.578E+02 -.458E+02 0.815E+02 -.618E+02 0.473E+02 -.559E+01 0.415E+01 -.155E+01 0.137E-03 -.916E-04 0.226E-04
-.703E+02 0.118E+02 0.644E+02 0.751E+02 -.104E+02 -.688E+02 -.504E+01 -.149E+01 0.464E+01 0.589E-04 0.257E-04 -.406E-04
-.350E+02 0.841E+02 -.315E+02 0.369E+02 -.896E+02 0.357E+02 -.194E+01 0.551E+01 -.418E+01 0.164E-04 -.447E-04 0.387E-04
-----------------------------------------------------------------------------------------------
0.319E+02 -.523E+02 -.344E+02 -.476E-12 -.199E-12 0.384E-12 -.319E+02 0.523E+02 0.344E+02 -.532E-03 -.163E-03 -.177E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42308 10.54187 4.85118 0.050566 -0.007146 0.027797
7.97796 7.92701 4.14242 0.019550 0.007053 0.017817
4.07852 9.11172 3.38103 -0.001247 0.003009 -0.003835
19.53996 12.80749 7.32555 -0.023421 0.150357 0.031838
16.72502 11.62973 7.60778 -0.199360 0.189895 -0.022369
17.89907 15.51862 7.31746 0.032279 -0.005384 0.018543
8.03776 9.79327 4.23647 -0.221237 -0.111055 -0.142300
5.02287 10.70508 3.64729 -0.025980 0.078135 -0.048851
10.75574 10.79094 5.37149 -0.192271 -0.099903 0.048132
13.34143 9.45809 5.23646 -0.261085 0.018670 -0.149059
11.19990 8.42869 7.23693 -0.094919 -0.032602 0.227829
18.32943 11.53635 6.69348 0.098507 -0.231752 0.348741
19.35238 14.53134 6.64130 0.043488 0.115910 -0.001905
19.13337 8.44516 6.55910 -0.016002 -0.005458 0.092432
17.15348 6.42775 5.48614 0.134187 -0.083687 0.442650
17.01640 7.32456 8.42751 -0.185138 0.257872 -0.249154
8.41302 10.41045 2.74850 -0.055901 0.081079 -0.033548
9.20420 10.23220 5.30935 0.078760 0.072292 0.123901
5.74464 11.24289 2.23215 0.062252 -0.085316 0.139300
3.95657 11.91369 4.08155 0.075934 -0.000652 -0.061971
18.02238 11.70871 5.08852 -0.100425 -0.193105 -0.263313
18.89258 10.01373 6.98207 0.081166 0.037549 -0.038145
19.19665 14.30274 4.98929 0.053535 -0.021646 -0.028653
20.76360 15.39866 6.85234 -0.060516 0.227396 0.172237
11.76106 9.49298 5.97003 0.092619 0.036730 -0.164197
10.33504 9.19207 8.53070 -0.139405 0.058258 -0.143192
13.74347 11.13632 5.11510 0.389970 -0.214340 -0.044162
17.75470 7.41706 6.82218 -0.090415 -0.073969 -0.041907
18.07343 7.71618 9.71506 0.131348 -0.283574 0.101079
18.18667 5.15831 4.92116 0.252128 0.133590 -0.248863
6.07962 9.97695 5.73375 -0.017830 -0.015153 0.024851
6.66950 11.55752 5.20919 -0.016949 0.003455 -0.014020
7.66471 10.85843 2.29811 0.058156 -0.059605 0.045773
7.81547 7.45989 5.12550 0.004827 0.015942 -0.002438
8.92710 7.54111 3.73869 -0.011870 0.005379 0.012497
7.17476 7.59639 3.46625 -0.003852 -0.009316 -0.003220
3.28397 9.24410 2.63269 -0.040395 -0.009290 -0.035207
3.60904 8.76845 4.31529 -0.021358 -0.015024 0.029158
4.73721 8.30410 3.03014 0.025927 0.003650 -0.010641
5.18033 11.69882 1.59201 -0.078384 0.067051 -0.093902
3.10869 11.64900 4.46418 -0.092331 -0.023807 0.037051
11.23904 11.18577 4.03290 -0.089244 0.042229 -0.154311
10.75209 11.95642 6.30869 0.022926 -0.034796 -0.022984
14.18319 8.58752 6.08263 0.249281 -0.210324 0.202694
13.41791 8.92293 3.83050 -0.114046 0.041064 0.158228
10.25420 7.43067 6.66564 -0.026308 -0.043518 0.005034
12.39552 7.75833 7.83021 -0.024365 0.038652 -0.063518
9.38426 9.52701 8.36232 0.130490 -0.090514 -0.002147
10.80412 9.81477 9.18486 0.080807 -0.027089 -0.014159
14.65891 11.30912 4.70247 0.107409 0.285111 -0.160515
13.67881 11.63813 5.99503 0.105195 0.194371 0.238904
19.36176 12.83391 8.41514 0.170178 0.057931 0.022235
20.58798 12.50095 7.16255 -0.071159 -0.007592 -0.009227
18.43618 12.48143 4.66663 0.083064 0.256063 -0.081611
16.77845 11.58447 8.70764 0.077639 -0.071317 -0.151640
16.21445 10.73474 7.23274 -0.462648 -0.059168 0.153764
16.14833 12.52405 7.31845 -0.035310 -0.118440 0.044438
17.86738 16.53043 6.87744 0.045371 -0.081608 -0.000231
17.95671 15.63820 8.41210 0.018750 -0.022967 -0.028159
16.93230 15.03983 7.09361 0.074288 -0.036602 -0.008918
19.42717 15.03920 4.40029 -0.010954 -0.005308 0.051770
20.76835 16.07047 7.55843 0.016027 -0.154112 -0.198608
19.45585 8.34597 5.10775 0.050244 -0.024218 -0.094011
20.30348 8.02813 7.38066 0.028308 -0.101679 -0.016924
15.90701 5.78514 5.99980 0.019268 0.051369 -0.039563
16.91699 7.28273 4.30671 -0.052602 0.125735 -0.187333
15.88267 8.30648 8.54005 0.127610 -0.115222 -0.043739
16.50109 5.93915 8.59170 0.025436 -0.087917 0.013422
18.24737 8.68421 9.95389 0.056317 0.149315 0.053922
18.87988 7.12971 9.92572 -0.056182 0.115574 0.003931
18.93322 5.38087 4.25470 -0.233675 -0.057195 0.189061
18.47087 4.38689 5.52049 -0.047026 0.010686 0.043419
-----------------------------------------------------------------------------------
total drift: 0.001146 -0.001225 0.004567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2655943364 eV
energy without entropy= -383.3165638692 energy(sigma->0) = -383.28258418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.672 1.496 0.013 2.182
5 0.673 1.513 0.017 2.202
6 0.671 1.499 0.017 2.186
7 0.667 0.964 0.337 1.969
8 0.673 0.960 0.318 1.951
9 0.680 0.965 0.268 1.913
10 0.683 0.990 0.238 1.911
11 0.679 0.980 0.235 1.894
12 0.669 0.976 0.347 1.992
13 0.672 0.954 0.315 1.940
14 0.673 0.966 0.276 1.915
15 0.679 0.978 0.232 1.889
16 0.679 0.979 0.237 1.895
17 1.243 2.949 0.010 4.203
18 1.237 2.974 0.005 4.216
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.243 2.959 0.010 4.212
22 1.234 2.979 0.004 4.217
23 1.241 2.953 0.010 4.204
24 1.246 2.939 0.010 4.195
25 0.974 2.200 0.006 3.180
26 0.964 2.227 0.014 3.205
27 0.976 2.222 0.016 3.214
28 0.975 2.185 0.006 3.165
29 0.960 2.248 0.014 3.222
30 0.964 2.226 0.014 3.204
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 0.154
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 0.162 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 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.154 0.001 0.000 0.155
45 0.150 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.150 0.006 0.000 0.157
55 0.161 0.002 0.000 0.163
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.153 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.154
67 0.151 0.001 0.000 0.151
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.159 0.004 0.000 0.163
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.79 3.04 91.96
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 719.826
User time (sec): 647.632
System time (sec): 72.194
Elapsed time (sec): 722.692
Maximum memory used (kb): 1290776.
Average memory used (kb): N/A
Minor page faults: 480583
Major page faults: 0
Voluntary context switches: 12732