iterations/neb0_image04_iter54_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 09:23:10
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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.556 0.581 0.502- 55 1.10 56 1.10 57 1.11 12 1.86
6 0.600 0.776 0.493- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.474 0.350- 44 1.49 45 1.49 27 1.73 25 1.74
11 0.370 0.423 0.478- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.612 0.575 0.448- 22 1.64 21 1.66 5 1.86 4 1.87
13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.77
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.97 8 1.68
20 0.129 0.597 0.266- 41 0.97 8 1.67
21 0.606 0.583 0.339- 54 0.98 12 1.66
22 0.631 0.500 0.471- 12 1.64 14 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.768 0.464- 62 0.97 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.75
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.75 16 1.77
29 0.605 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.101- 19 0.97
41 0.100 0.584 0.292- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.404- 10 1.49
45 0.446 0.454 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.312- 27 1.02
51 0.466 0.579 0.411- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.621 0.481- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.573 0.574- 5 1.10
56 0.537 0.540 0.471- 5 1.10
57 0.540 0.629 0.487- 5 1.11
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.509- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.404- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.289- 30 1.02
72 0.619 0.220 0.375- 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)
0.210821040 0.527725350 0.318500110
0.262576850 0.397133610 0.270589340
0.132488700 0.456474390 0.220328490
0.651137300 0.638985180 0.493607970
0.556047720 0.580652690 0.502088990
0.599578300 0.775502960 0.493032880
0.264565250 0.490294480 0.276888020
0.164119380 0.536057440 0.237832560
0.355796700 0.540208770 0.353285400
0.443686600 0.474477180 0.350289910
0.370318210 0.422609840 0.477638950
0.611696990 0.575002280 0.448263820
0.647499430 0.725336420 0.448413590
0.640662580 0.421730930 0.442809040
0.575442900 0.320724880 0.371736850
0.570313710 0.365934870 0.567093540
0.276783210 0.521668210 0.177922530
0.304350630 0.511605210 0.347617490
0.188384930 0.562300340 0.143510210
0.128751120 0.596793000 0.266090640
0.605909240 0.583432160 0.338943310
0.631198620 0.500054050 0.470574990
0.643784660 0.713801560 0.337950260
0.694744340 0.767553190 0.463964090
0.390103370 0.476715910 0.394565850
0.341074560 0.460258950 0.563247210
0.462387300 0.556328570 0.350955640
0.594958340 0.369961020 0.460338310
0.605487070 0.384923740 0.653864040
0.610221900 0.257828920 0.334001440
0.199199570 0.499292640 0.377026570
0.218882040 0.578531830 0.342396290
0.251693020 0.543700210 0.148005830
0.257276990 0.373826150 0.336165470
0.294264870 0.377891240 0.243829020
0.235832080 0.380380400 0.225618160
0.106019320 0.463001930 0.170251550
0.116845780 0.439099960 0.282557710
0.154653840 0.416339950 0.196812340
0.169730490 0.585440570 0.100576930
0.100317640 0.583955720 0.291567330
0.372341040 0.560240720 0.263880320
0.354873410 0.598833160 0.414783800
0.469206500 0.424913860 0.404486860
0.446204290 0.454334440 0.254519510
0.338957600 0.373242060 0.437498380
0.410025260 0.388462980 0.516568680
0.309515340 0.476770580 0.551862730
0.356895880 0.491136630 0.606963230
0.489141770 0.567934670 0.312116360
0.466061910 0.578679390 0.411354970
0.646245550 0.640062830 0.566561850
0.685406250 0.621194120 0.481498030
0.619332180 0.624230280 0.314782760
0.555940030 0.573209220 0.574412060
0.536513500 0.540475130 0.471324780
0.539761650 0.628964370 0.486981840
0.598785040 0.825940820 0.463814520
0.601712720 0.781090890 0.566010400
0.567359460 0.751570190 0.478295730
0.650991910 0.751437370 0.299741680
0.695085000 0.801866740 0.509480990
0.651948160 0.416827150 0.345863390
0.679765820 0.401122330 0.497652620
0.533619420 0.288720370 0.404474690
0.567169970 0.363456960 0.292007750
0.532880800 0.414834950 0.574008930
0.553490300 0.296262870 0.578412940
0.612007850 0.433774080 0.668378190
0.632683870 0.356050330 0.667260510
0.634700000 0.268616030 0.289483240
0.619448750 0.219510650 0.374573760
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)
0.21082104 0.52772535 0.31850011
0.26257685 0.39713361 0.27058934
0.13248870 0.45647439 0.22032849
0.65113730 0.63898518 0.49360797
0.55604772 0.58065269 0.50208899
0.59957830 0.77550296 0.49303288
0.26456525 0.49029448 0.27688802
0.16411938 0.53605744 0.23783256
0.35579670 0.54020877 0.35328540
0.44368660 0.47447718 0.35028991
0.37031821 0.42260984 0.47763895
0.61169699 0.57500228 0.44826382
0.64749943 0.72533642 0.44841359
0.64066258 0.42173093 0.44280904
0.57544290 0.32072488 0.37173685
0.57031371 0.36593487 0.56709354
0.27678321 0.52166821 0.17792253
0.30435063 0.51160521 0.34761749
0.18838493 0.56230034 0.14351021
0.12875112 0.59679300 0.26609064
0.60590924 0.58343216 0.33894331
0.63119862 0.50005405 0.47057499
0.64378466 0.71380156 0.33795026
0.69474434 0.76755319 0.46396409
0.39010337 0.47671591 0.39456585
0.34107456 0.46025895 0.56324721
0.46238730 0.55632857 0.35095564
0.59495834 0.36996102 0.46033831
0.60548707 0.38492374 0.65386404
0.61022190 0.25782892 0.33400144
0.19919957 0.49929264 0.37702657
0.21888204 0.57853183 0.34239629
0.25169302 0.54370021 0.14800583
0.25727699 0.37382615 0.33616547
0.29426487 0.37789124 0.24382902
0.23583208 0.38038040 0.22561816
0.10601932 0.46300193 0.17025155
0.11684578 0.43909996 0.28255771
0.15465384 0.41633995 0.19681234
0.16973049 0.58544057 0.10057693
0.10031764 0.58395572 0.29156733
0.37234104 0.56024072 0.26388032
0.35487341 0.59883316 0.41478380
0.46920650 0.42491386 0.40448686
0.44620429 0.45433444 0.25451951
0.33895760 0.37324206 0.43749838
0.41002526 0.38846298 0.51656868
0.30951534 0.47677058 0.55186273
0.35689588 0.49113663 0.60696323
0.48914177 0.56793467 0.31211636
0.46606191 0.57867939 0.41135497
0.64624555 0.64006283 0.56656185
0.68540625 0.62119412 0.48149803
0.61933218 0.62423028 0.31478276
0.55594003 0.57320922 0.57441206
0.53651350 0.54047513 0.47132478
0.53976165 0.62896437 0.48698184
0.59878504 0.82594082 0.46381452
0.60171272 0.78109089 0.56601040
0.56735946 0.75157019 0.47829573
0.65099191 0.75143737 0.29974168
0.69508500 0.80186674 0.50948099
0.65194816 0.41682715 0.34586339
0.67976582 0.40112233 0.49765262
0.53361942 0.28872037 0.40447469
0.56716997 0.36345696 0.29200775
0.53288080 0.41483495 0.57400893
0.55349030 0.29626287 0.57841294
0.61200785 0.43377408 0.66837819
0.63268387 0.35605033 0.66726051
0.63470000 0.26861603 0.28948324
0.61944875 0.21951065 0.37457376
position of ions in cartesian coordinates (Angst):
6.32463120 10.55450700 4.77750165
7.87730550 7.94267220 4.05884010
3.97466100 9.12948780 3.30492735
19.53411900 12.77970360 7.40411955
16.68143160 11.61305380 7.53133485
17.98734900 15.51005920 7.39549320
7.93695750 9.80588960 4.15332030
4.92358140 10.72114880 3.56748840
10.67390100 10.80417540 5.29928100
13.31059800 9.48954360 5.25434865
11.10954630 8.45219680 7.16458425
18.35090970 11.50004560 6.72395730
19.42498290 14.50672840 6.72620385
19.21987740 8.43461860 6.64213560
17.26328700 6.41449760 5.57605275
17.10941130 7.31869740 8.50640310
8.30349630 10.43336420 2.66883795
9.13051890 10.23210420 5.21426235
5.65154790 11.24600680 2.15265315
3.86253360 11.93586000 3.99135960
18.17727720 11.66864320 5.08414965
18.93595860 10.00108100 7.05862485
19.31353980 14.27603120 5.06925390
20.84233020 15.35106380 6.95946135
11.70310110 9.53431820 5.91848775
10.23223680 9.20517900 8.44870815
13.87161900 11.12657140 5.26433460
17.84875020 7.39922040 6.90507465
18.16461210 7.69847480 9.80796060
18.30665700 5.15657840 5.01002160
5.97598710 9.98585280 5.65539855
6.56646120 11.57063660 5.13594435
7.55079060 10.87400420 2.22008745
7.71830970 7.47652300 5.04248205
8.82794610 7.55782480 3.65743530
7.07496240 7.60760800 3.38427240
3.18057960 9.26003860 2.55377325
3.50537340 8.78199920 4.23836565
4.63961520 8.32679900 2.95218510
5.09191470 11.70881140 1.50865395
3.00952920 11.67911440 4.37350995
11.17023120 11.20481440 3.95820480
10.64620230 11.97666320 6.22175700
14.07619500 8.49827720 6.06730290
13.38612870 9.08668880 3.81779265
10.16872800 7.46484120 6.56247570
12.30075780 7.76925960 7.74853020
9.28546020 9.53541160 8.27794095
10.70687640 9.82273260 9.10444845
14.67425310 11.35869340 4.68174540
13.98185730 11.57358780 6.17032455
19.38736650 12.80125660 8.49842775
20.56218750 12.42388240 7.22247045
18.57996540 12.48460560 4.72174140
16.67820090 11.46418440 8.61618090
16.09540500 10.80950260 7.06987170
16.19284950 12.57928740 7.30472760
17.96355120 16.51881640 6.95721780
18.05138160 15.62181780 8.49015600
17.02078380 15.03140380 7.17443595
19.52975730 15.02874740 4.49612520
20.85255000 16.03733480 7.64221485
19.55844480 8.33654300 5.18795085
20.39297460 8.02244660 7.46478930
16.00858260 5.77440740 6.06712035
17.01509910 7.26913920 4.38011625
15.98642400 8.29669900 8.61013395
16.60470900 5.92525740 8.67619410
18.36023550 8.67548160 10.02567285
18.98051610 7.12100660 10.00890765
19.04100000 5.37232060 4.34224860
18.58346250 4.39021300 5.61860640
--------------------------------------------------------------------------------------------------------
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 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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 2397
Maximum index for augmentation-charges 1420 (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) : 0.1449116E+04 (-0.4420865E+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 = 14391.34873441
-Hartree energ DENC = -19908.45508421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93619144
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01238104
eigenvalues EBANDS = -1103.57610325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.11607161 eV
energy without entropy = 1449.10369057 energy(sigma->0) = 1449.11194459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221209E+04 (-0.1145080E+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 = 14391.34873441
-Hartree energ DENC = -19908.45508421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93619144
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04474882
eigenvalues EBANDS = -2324.81705983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.90748282 eV
energy without entropy = 227.86273400 energy(sigma->0) = 227.89256655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5929976E+03 (-0.5896594E+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 = 14391.34873441
-Hartree energ DENC = -19908.45508421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93619144
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03475347
eigenvalues EBANDS = -2917.80461788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.09007059 eV
energy without entropy = -365.12482405 energy(sigma->0) = -365.10165507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6836658E+02 (-0.6813741E+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 = 14391.34873441
-Hartree energ DENC = -19908.45508421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93619144
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03841697
eigenvalues EBANDS = -2986.17485855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45664775 eV
energy without entropy = -433.49506472 energy(sigma->0) = -433.46945341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1531949E+01 (-0.1529158E+01)
number of electron 184.0000032 magnetization
augmentation part 8.2861750 magnetization
Broyden mixing:
rms(total) = 0.42662E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -19908.45508421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93619144
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03884128
eigenvalues EBANDS = -2987.70723170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98859660 eV
energy without entropy = -435.02743788 energy(sigma->0) = -435.00154369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595417E+02 (-0.1486351E+02)
number of electron 184.0000028 magnetization
augmentation part 6.3857760 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20337.29483830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24641224
PAW double counting = 10135.33881336 -9989.85353831
entropy T*S EENTRO = 0.04132585
eigenvalues EBANDS = -2533.10303919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03442434 eV
energy without entropy = -389.07575018 energy(sigma->0) = -389.04819962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468499E+01 (-0.1322906E+01)
number of electron 184.0000027 magnetization
augmentation part 6.0981350 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20479.81694046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43747564
PAW double counting = 15034.47846446 -14889.71065829
entropy T*S EENTRO = 0.01700918
eigenvalues EBANDS = -2394.56171563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56592511 eV
energy without entropy = -385.58293428 energy(sigma->0) = -385.57159483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1489052E+01 (-0.1798480E+00)
number of electron 184.0000026 magnetization
augmentation part 6.1906962 magnetization
Broyden mixing:
rms(total) = 0.42503E+00 rms(broyden)= 0.42499E+00
rms(prec ) = 0.44411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.2861 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20553.83384652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46066858
PAW double counting = 17274.81620036 -17130.26429179
entropy T*S EENTRO = 0.04618842
eigenvalues EBANDS = -2322.89223215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07687309 eV
energy without entropy = -384.12306151 energy(sigma->0) = -384.09226923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5401245E+00 (-0.8876129E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1663310 magnetization
Broyden mixing:
rms(total) = 0.10496E+00 rms(broyden)= 0.10485E+00
rms(prec ) = 0.12466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.3108 1.0156 1.0156 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20637.91802723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63997338
PAW double counting = 18968.36844256 -18824.11860333
entropy T*S EENTRO = 0.02953822
eigenvalues EBANDS = -2242.12851223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53674862 eV
energy without entropy = -383.56628684 energy(sigma->0) = -383.54659469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5384755E-01 (-0.1906708E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1536428 magnetization
Broyden mixing:
rms(total) = 0.90353E-01 rms(broyden)= 0.90235E-01
rms(prec ) = 0.10788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
2.3029 1.1719 0.8328 0.8275 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20656.18889989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13197275
PAW double counting = 19032.80022795 -18888.52262860
entropy T*S EENTRO = 0.03898005
eigenvalues EBANDS = -2224.33299333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48290107 eV
energy without entropy = -383.52188112 energy(sigma->0) = -383.49589442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2872865E-01 (-0.1090097E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1526814 magnetization
Broyden mixing:
rms(total) = 0.69665E-01 rms(broyden)= 0.69553E-01
rms(prec ) = 0.85468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
2.1891 1.6290 1.1084 1.1084 0.8461 0.4309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20664.63309562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28256767
PAW double counting = 19035.18893482 -18890.87932504
entropy T*S EENTRO = 0.04433051
eigenvalues EBANDS = -2216.04802477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45417242 eV
energy without entropy = -383.49850293 energy(sigma->0) = -383.46894926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1465317E-01 (-0.1663210E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1518454 magnetization
Broyden mixing:
rms(total) = 0.96407E-01 rms(broyden)= 0.96232E-01
rms(prec ) = 0.11095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
2.0510 2.0510 1.0767 1.0767 0.6350 0.6350 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20682.61711153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57003193
PAW double counting = 19015.38704774 -18871.00901629
entropy T*S EENTRO = 0.04459876
eigenvalues EBANDS = -2198.40550987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43951925 eV
energy without entropy = -383.48411801 energy(sigma->0) = -383.45438551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1925414E-01 (-0.1741566E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1521810 magnetization
Broyden mixing:
rms(total) = 0.45360E-01 rms(broyden)= 0.44964E-01
rms(prec ) = 0.58734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
2.4445 2.4445 1.0818 1.0818 0.8360 0.8360 0.4158 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20689.32641901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68131129
PAW double counting = 19007.81318097 -18863.42134409
entropy T*S EENTRO = 0.04610907
eigenvalues EBANDS = -2191.80354335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42026511 eV
energy without entropy = -383.46637419 energy(sigma->0) = -383.43563481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1035121E-01 (-0.4811336E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1485663 magnetization
Broyden mixing:
rms(total) = 0.32717E-01 rms(broyden)= 0.32576E-01
rms(prec ) = 0.42071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.6477 2.6477 1.1048 1.1048 0.9031 0.8671 0.8671 0.3864 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20707.76411486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99603057
PAW double counting = 19003.90721945 -18859.48133031
entropy T*S EENTRO = 0.04703180
eigenvalues EBANDS = -2173.70519055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40991390 eV
energy without entropy = -383.45694570 energy(sigma->0) = -383.42559117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1042281E-02 (-0.1257141E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1462317 magnetization
Broyden mixing:
rms(total) = 0.21012E-01 rms(broyden)= 0.20991E-01
rms(prec ) = 0.28086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.9504 2.5910 1.1559 1.1559 0.9328 0.9328 0.9393 0.7196 0.3941 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20718.74463810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13735296
PAW double counting = 18990.56047123 -18846.12058018
entropy T*S EENTRO = 0.04909818
eigenvalues EBANDS = -2162.88310027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41095618 eV
energy without entropy = -383.46005437 energy(sigma->0) = -383.42732224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6601758E-02 (-0.4801529E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1464035 magnetization
Broyden mixing:
rms(total) = 0.16008E-01 rms(broyden)= 0.15975E-01
rms(prec ) = 0.21501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
3.2776 2.6848 1.7340 1.2927 1.0447 1.0447 0.8593 0.8593 0.6042 0.3938
0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20726.84796716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19856799
PAW double counting = 18972.70777940 -18828.25649469
entropy T*S EENTRO = 0.05144468
eigenvalues EBANDS = -2154.86132817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41755794 eV
energy without entropy = -383.46900262 energy(sigma->0) = -383.43470617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1562708E-01 (-0.1222729E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1454954 magnetization
Broyden mixing:
rms(total) = 0.45986E-01 rms(broyden)= 0.45874E-01
rms(prec ) = 0.49703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
3.6612 2.5456 1.7395 1.2535 1.0116 1.0116 0.8838 0.8838 0.5970 0.3947
0.3947 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20737.33791161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26788746
PAW double counting = 18955.68299609 -18811.22763677
entropy T*S EENTRO = 0.04957851
eigenvalues EBANDS = -2144.45853871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43318502 eV
energy without entropy = -383.48276353 energy(sigma->0) = -383.44971119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1998597E-02 (-0.3501391E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1463971 magnetization
Broyden mixing:
rms(total) = 0.28585E-01 rms(broyden)= 0.28574E-01
rms(prec ) = 0.31000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
3.9573 2.5335 2.0177 1.1306 1.1213 1.1213 0.8971 0.8971 0.4726 0.3883
0.3883 0.4583 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20738.80303206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28406849
PAW double counting = 18955.15070746 -18810.69291981
entropy T*S EENTRO = 0.04973472
eigenvalues EBANDS = -2143.01018522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43118642 eV
energy without entropy = -383.48092114 energy(sigma->0) = -383.44776466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4070163E-02 (-0.6438974E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1458871 magnetization
Broyden mixing:
rms(total) = 0.26229E-01 rms(broyden)= 0.26228E-01
rms(prec ) = 0.28533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
5.0544 2.5560 2.3909 1.0401 1.0401 1.1246 1.0675 1.0675 0.7346 0.7346
0.7318 0.3928 0.3928 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20741.02150145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29921764
PAW double counting = 18957.65796703 -18813.20117442
entropy T*S EENTRO = 0.04974087
eigenvalues EBANDS = -2140.80994626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43525658 eV
energy without entropy = -383.48499745 energy(sigma->0) = -383.45183687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7484529E-02 (-0.1872357E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1452809 magnetization
Broyden mixing:
rms(total) = 0.10897E-01 rms(broyden)= 0.10853E-01
rms(prec ) = 0.12160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
5.2549 2.6023 2.2647 1.2394 1.2394 1.2580 1.0439 1.0439 0.8416 0.8416
0.6289 0.6289 0.3923 0.3923 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20744.83449246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31683553
PAW double counting = 18962.00207370 -18817.54496622
entropy T*S EENTRO = 0.04979711
eigenvalues EBANDS = -2137.02242877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44274111 eV
energy without entropy = -383.49253823 energy(sigma->0) = -383.45934015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5274363E-02 (-0.6430947E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1454238 magnetization
Broyden mixing:
rms(total) = 0.64401E-02 rms(broyden)= 0.64132E-02
rms(prec ) = 0.73589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
5.7771 2.6971 2.3656 1.4471 1.4471 1.1753 1.0647 1.0647 0.8861 0.8861
0.6508 0.6508 0.6770 0.3922 0.3922 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20745.85781540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31291004
PAW double counting = 18961.74593136 -18817.28762230
entropy T*S EENTRO = 0.05036183
eigenvalues EBANDS = -2136.00222101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44801548 eV
energy without entropy = -383.49837730 energy(sigma->0) = -383.46480275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5132988E-02 (-0.2363003E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1451919 magnetization
Broyden mixing:
rms(total) = 0.36412E-02 rms(broyden)= 0.36336E-02
rms(prec ) = 0.42228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
6.3348 2.8320 2.3904 1.7176 1.4626 1.1246 1.1246 1.1117 1.1117 0.8272
0.8272 0.8143 0.6116 0.6116 0.3922 0.3922 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20747.09447149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31163653
PAW double counting = 18963.86326736 -18819.40496013
entropy T*S EENTRO = 0.05038350
eigenvalues EBANDS = -2134.76944424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45314846 eV
energy without entropy = -383.50353196 energy(sigma->0) = -383.46994296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4034973E-02 (-0.2130690E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1451974 magnetization
Broyden mixing:
rms(total) = 0.39824E-02 rms(broyden)= 0.39722E-02
rms(prec ) = 0.43793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
6.9868 3.2806 2.3057 1.9972 1.2612 1.2612 1.3039 1.3039 0.9887 0.9887
0.8526 0.7920 0.7920 0.6528 0.6528 0.3923 0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20747.79425316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30831502
PAW double counting = 18965.70204625 -18821.24336900
entropy T*S EENTRO = 0.05063955
eigenvalues EBANDS = -2134.07100211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45718344 eV
energy without entropy = -383.50782299 energy(sigma->0) = -383.47406329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2598362E-02 (-0.1129417E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1451404 magnetization
Broyden mixing:
rms(total) = 0.27001E-02 rms(broyden)= 0.27000E-02
rms(prec ) = 0.29874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
7.4358 3.7272 2.3678 2.3678 1.5357 1.5357 1.0451 1.0451 1.1230 1.1230
1.0112 0.7920 0.7920 0.8083 0.6242 0.6242 0.3923 0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.23454569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30392683
PAW double counting = 18965.94143995 -18821.48238900
entropy T*S EENTRO = 0.05059807
eigenvalues EBANDS = -2133.62925197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45978180 eV
energy without entropy = -383.51037987 energy(sigma->0) = -383.47664782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1443165E-02 (-0.7637220E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1451153 magnetization
Broyden mixing:
rms(total) = 0.11330E-02 rms(broyden)= 0.11298E-02
rms(prec ) = 0.12934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
7.7404 3.9836 2.4158 2.4158 1.7213 1.7213 1.0508 1.0508 1.1562 1.1562
1.0276 0.8292 0.8292 0.7723 0.7723 0.6310 0.6310 0.3923 0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.39709548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30109080
PAW double counting = 18966.11581367 -18821.65644101
entropy T*S EENTRO = 0.05049847
eigenvalues EBANDS = -2133.46553142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46122496 eV
energy without entropy = -383.51172344 energy(sigma->0) = -383.47805779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5892693E-03 (-0.1624482E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1451275 magnetization
Broyden mixing:
rms(total) = 0.78891E-03 rms(broyden)= 0.78803E-03
rms(prec ) = 0.90443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
7.9653 4.2493 2.4753 2.4753 1.8326 1.8326 1.3248 1.3248 1.0701 1.0701
0.9934 0.9934 0.8106 0.8106 0.8404 0.8404 0.6295 0.6295 0.3923 0.3923
0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.43165776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29943577
PAW double counting = 18966.26076253 -18821.80132883
entropy T*S EENTRO = 0.05047723
eigenvalues EBANDS = -2133.42994318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46181423 eV
energy without entropy = -383.51229146 energy(sigma->0) = -383.47863998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4507454E-03 (-0.1925217E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1451414 magnetization
Broyden mixing:
rms(total) = 0.56996E-03 rms(broyden)= 0.56673E-03
rms(prec ) = 0.63077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
8.2207 5.1088 2.6102 2.6102 2.0453 2.0453 1.2882 1.2882 1.0954 1.0954
1.0658 1.0658 0.8140 0.8140 0.8690 0.8690 0.8496 0.6297 0.6297 0.3923
0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.46313248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29831773
PAW double counting = 18966.08711122 -18821.62765275
entropy T*S EENTRO = 0.05042895
eigenvalues EBANDS = -2133.39777765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46226498 eV
energy without entropy = -383.51269392 energy(sigma->0) = -383.47907463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2102779E-03 (-0.6511553E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1451137 magnetization
Broyden mixing:
rms(total) = 0.42638E-03 rms(broyden)= 0.42613E-03
rms(prec ) = 0.46524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
8.3805 5.2799 2.6836 2.6836 2.1757 2.1757 1.4879 1.4879 1.0839 1.0839
1.1197 1.1197 0.8145 0.8145 0.8592 0.8592 0.9070 0.8137 0.6293 0.6293
0.3923 0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.48254014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29824130
PAW double counting = 18966.36187829 -18821.90259631
entropy T*S EENTRO = 0.05044564
eigenvalues EBANDS = -2133.37834405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46247526 eV
energy without entropy = -383.51292090 energy(sigma->0) = -383.47929047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1038402E-03 (-0.5040861E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1450922 magnetization
Broyden mixing:
rms(total) = 0.24502E-03 rms(broyden)= 0.24472E-03
rms(prec ) = 0.27336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
8.4111 5.6823 2.7621 2.5824 2.0422 2.0422 1.3390 1.3390 1.2385 1.2385
1.2772 1.1376 1.1376 0.8214 0.8214 0.8719 0.8719 0.8420 0.8420 0.6296
0.6296 0.3923 0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.51010582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29857371
PAW double counting = 18966.29501390 -18821.83584176
entropy T*S EENTRO = 0.05045068
eigenvalues EBANDS = -2133.35110981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46257910 eV
energy without entropy = -383.51302977 energy(sigma->0) = -383.47939599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2989723E-04 (-0.1103430E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1450945 magnetization
Broyden mixing:
rms(total) = 0.16095E-03 rms(broyden)= 0.16057E-03
rms(prec ) = 0.18232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
8.4927 5.7489 2.9291 2.5008 2.3282 2.3282 1.6375 1.6375 1.3336 1.2003
1.2003 1.1015 1.1015 0.9441 0.9441 0.8135 0.8135 0.8511 0.8511 0.8027
0.6294 0.6294 0.3923 0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.50829171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29841646
PAW double counting = 18966.23181665 -18821.77263615
entropy T*S EENTRO = 0.05044136
eigenvalues EBANDS = -2133.35279561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46260899 eV
energy without entropy = -383.51305036 energy(sigma->0) = -383.47942278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4345779E-04 (-0.1640978E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1451115 magnetization
Broyden mixing:
rms(total) = 0.18310E-03 rms(broyden)= 0.18291E-03
rms(prec ) = 0.20375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
8.7229 6.2037 3.7101 2.5236 2.1988 2.0777 2.0777 1.4399 1.2198 1.2198
1.1222 1.1222 1.1286 1.1286 0.9458 0.8170 0.8170 0.8758 0.8758 0.8183
0.8183 0.6295 0.6295 0.3923 0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.52041448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29844396
PAW double counting = 18966.07645499 -18821.61724907
entropy T*S EENTRO = 0.05043581
eigenvalues EBANDS = -2133.34076366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46265245 eV
energy without entropy = -383.51308826 energy(sigma->0) = -383.47946439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1629719E-04 (-0.6878004E-07)
number of electron 184.0000026 magnetization
augmentation part 6.1451080 magnetization
Broyden mixing:
rms(total) = 0.85638E-04 rms(broyden)= 0.85447E-04
rms(prec ) = 0.93156E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
8.7690 6.3257 3.9539 2.4453 2.4453 2.1372 2.1372 1.2781 1.2781 1.3947
1.1172 1.1172 1.1854 1.1854 0.9175 0.9175 0.8143 0.8143 0.8255 0.8255
0.8721 0.7688 0.6295 0.6295 0.3923 0.3923 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.52719725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29854575
PAW double counting = 18966.03418355 -18821.57500870
entropy T*S EENTRO = 0.05044358
eigenvalues EBANDS = -2133.33407569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46266875 eV
energy without entropy = -383.51311233 energy(sigma->0) = -383.47948328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5628552E-05 (-0.4838249E-07)
number of electron 184.0000026 magnetization
augmentation part 6.1451080 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14391.34873441
-Hartree energ DENC = -20748.53076252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29861548
PAW double counting = 18966.05627520 -18821.59710231
entropy T*S EENTRO = 0.05044628
eigenvalues EBANDS = -2133.33058651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46267438 eV
energy without entropy = -383.51312066 energy(sigma->0) = -383.47948980
--------------------------------------------------------------------------------------------------------
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 -57.5562 2 -57.4049 3 -57.9566 4 -57.6529 5 -57.5345
6 -58.0388 7 -93.0438 8 -93.4968 9 -93.0216 10 -92.7578
11 -92.7832 12 -93.1503 13 -93.5888 14 -93.1620 15 -92.8422
16 -92.8121 17 -79.3517 18 -79.6991 19 -80.4211 20 -80.2226
21 -79.5509 22 -79.8328 23 -80.4915 24 -80.2876 25 -71.9840
26 -72.2452 27 -72.1843 28 -71.9654 29 -72.1837 30 -72.3550
31 -41.6956 32 -41.5936 33 -43.3952 34 -41.2006 35 -41.1547
36 -41.2648 37 -41.7586 38 -41.7989 39 -41.7233 40 -44.7404
41 -44.6679 42 -39.7210 43 -39.7370 44 -39.7147 45 -39.7487
46 -39.7122 47 -39.8029 48 -42.9357 49 -42.9430 50 -42.8347
51 -42.9120 52 -41.7947 53 -41.7071 54 -43.5976 55 -41.4282
56 -41.3622 57 -41.4099 58 -41.8320 59 -41.8507 60 -41.7894
61 -44.8115 62 -44.7433 63 -39.9228 64 -39.8646 65 -39.8494
66 -39.8331 67 -39.7547 68 -39.8189 69 -42.9058 70 -42.9162
71 -43.0718 72 -43.0791
E-fermi : -5.2108 XC(G=0): -1.0319 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0552 2.00000
2 -24.9897 2.00000
3 -24.5103 2.00000
4 -24.4342 2.00000
5 -24.1872 2.00000
6 -24.0470 2.00000
7 -23.6804 2.00000
8 -23.5214 2.00000
9 -20.5423 2.00000
10 -20.5340 2.00000
11 -20.3481 2.00000
12 -20.3329 2.00000
13 -19.5588 2.00000
14 -19.5442 2.00000
15 -17.3137 2.00000
16 -17.2211 2.00000
17 -16.8353 2.00000
18 -16.6907 2.00000
19 -16.4157 2.00000
20 -16.2639 2.00000
21 -13.7252 2.00000
22 -13.5808 2.00000
23 -13.3872 2.00000
24 -13.2180 2.00000
25 -12.8122 2.00000
26 -12.7736 2.00000
27 -12.5527 2.00000
28 -12.4920 2.00000
29 -12.2876 2.00000
30 -12.1116 2.00000
31 -11.7410 2.00000
32 -11.5959 2.00000
33 -11.4768 2.00000
34 -11.3304 2.00000
35 -11.3146 2.00000
36 -11.2171 2.00000
37 -10.5716 2.00000
38 -10.5299 2.00000
39 -10.2728 2.00000
40 -10.1720 2.00000
41 -10.0167 2.00000
42 -9.9193 2.00000
43 -9.8566 2.00000
44 -9.7785 2.00000
45 -9.6719 2.00000
46 -9.6362 2.00000
47 -9.5453 2.00000
48 -9.5010 2.00000
49 -9.4198 2.00000
50 -9.3720 2.00000
51 -9.3205 2.00000
52 -9.2012 2.00000
53 -9.1312 2.00000
54 -9.0842 2.00000
55 -9.0708 2.00000
56 -8.9240 2.00000
57 -8.8133 2.00000
58 -8.6988 2.00000
59 -8.6432 2.00000
60 -8.6314 2.00000
61 -8.5018 2.00000
62 -8.4469 2.00000
63 -8.2269 2.00000
64 -8.1941 2.00000
65 -8.1117 2.00000
66 -8.0560 2.00000
67 -7.9142 2.00000
68 -7.9048 2.00000
69 -7.8499 2.00000
70 -7.7806 2.00000
71 -7.5400 2.00000
72 -7.4848 2.00000
73 -7.4508 2.00000
74 -7.3451 2.00000
75 -7.2133 2.00000
76 -7.1163 2.00000
77 -7.0860 2.00000
78 -7.0049 2.00000
79 -6.8914 2.00000
80 -6.8322 2.00000
81 -6.7957 2.00000
82 -6.7126 2.00000
83 -6.6961 2.00000
84 -6.5475 2.00000
85 -6.1139 2.00000
86 -6.0557 2.00000
87 -5.9252 2.00001
88 -5.8763 2.00003
89 -5.4272 2.06335
90 -5.4181 2.05696
91 -5.3703 1.97864
92 -5.3457 1.90102
93 -0.8318 -0.00000
94 -0.7554 -0.00000
95 -0.3854 -0.00000
96 -0.3218 -0.00000
97 -0.2043 -0.00000
98 -0.1087 -0.00000
99 -0.0410 -0.00000
100 -0.0221 -0.00000
101 0.1542 0.00000
102 0.2448 0.00000
103 0.2740 0.00000
104 0.3357 0.00000
105 0.3879 0.00000
106 0.4001 0.00000
107 0.5168 0.00000
108 0.5270 0.00000
109 0.5496 0.00000
110 0.6145 0.00000
111 0.6345 0.00000
112 0.6681 0.00000
113 0.6821 0.00000
114 0.7036 0.00000
115 0.7550 0.00000
116 0.7834 0.00000
117 0.8031 0.00000
118 0.8214 0.00000
119 0.8406 0.00000
120 0.8597 0.00000
121 0.9048 0.00000
122 0.9211 0.00000
123 0.9435 0.00000
124 1.0510 0.00000
125 1.0721 0.00000
126 1.0825 0.00000
127 1.0915 0.00000
128 1.1154 0.00000
129 1.1581 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.274 -3.085 0.100 0.201 -0.036 0.015 0.031 -0.006
-3.085 1.336 -0.075 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.075 1.592 -0.001 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.001 1.589 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.604 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 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 4949.28779 3997.95726 5444.09104 633.89617 -458.15500 1316.19776
Hartree 6933.44050 6124.85167 7690.23780 542.84419 -389.19166 1278.09242
E(xc) -723.92245 -724.21266 -724.03977 0.22957 -0.29215 -0.13315
Local -13872.74967-12112.02940-15103.35367 -1170.67031 826.67088 -2598.06268
n-local -65.39231 -62.31496 -64.22638 -0.25561 0.03390 -1.42931
augment 10.91612 10.17142 10.02756 -0.31854 1.43086 -0.01859
Kinetic 2746.33322 2742.09896 2723.32912 -4.94327 19.31063 5.85956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3240572 -10.7149693 -11.1715486 0.7822001 -0.1925378 0.5060024
in kB -1.6598659 -1.9074757 -1.9887558 0.1392470 -0.0342755 0.0900784
external PRESSURE = -1.8520324 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
-----------------------------------------------------------------------------------------------
0.977E+02 -.318E+02 -.106E+03 -.965E+02 0.304E+02 0.103E+03 -.111E+01 0.134E+01 0.328E+01 0.109E-04 -.243E-04 0.416E-04
0.569E+02 0.183E+03 0.259E+02 -.566E+02 -.180E+03 -.256E+02 -.315E+00 -.307E+01 -.317E+00 0.452E-04 -.324E-04 0.536E-05
0.154E+03 0.112E+03 0.250E+02 -.152E+03 -.110E+03 -.248E+02 -.171E+01 -.255E+01 -.260E+00 0.407E-04 0.376E-04 0.976E-05
-.134E+03 -.301E+02 -.102E+03 0.132E+03 0.304E+02 0.997E+02 0.250E+01 -.193E+00 0.267E+01 -.274E-04 -.241E-04 -.186E-04
0.755E+02 -.606E+02 -.102E+03 -.725E+02 0.606E+02 0.101E+03 -.306E+01 0.270E+00 0.728E+00 -.327E-04 0.216E-04 0.114E-04
0.538E+02 -.149E+03 -.615E+02 -.516E+02 0.147E+03 0.603E+02 -.216E+01 0.166E+01 0.130E+01 -.127E-04 -.119E-03 0.642E-04
0.826E+02 0.547E+02 -.192E+01 -.849E+02 -.565E+02 0.385E+00 0.230E+01 0.181E+01 0.152E+01 0.189E-03 0.286E-04 0.224E-03
0.116E+03 0.228E+02 -.200E+02 -.116E+03 -.257E+02 0.218E+02 0.117E+00 0.287E+01 -.179E+01 -.248E-04 -.819E-04 0.150E-04
-.218E+02 -.160E+03 0.238E+02 0.234E+02 0.163E+03 -.252E+02 -.156E+01 -.231E+01 0.147E+01 -.152E-03 -.367E-04 0.715E-05
-.531E+02 0.999E+02 0.769E+02 0.548E+02 -.100E+03 -.774E+02 -.162E+01 0.494E+00 0.484E+00 0.119E-03 0.144E-03 -.230E-04
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-.418E+02 -.503E+02 -.462E+02 0.399E+02 0.532E+02 0.473E+02 0.190E+01 -.286E+01 -.117E+01 0.773E-04 -.114E-03 0.132E-04
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-.207E+03 0.103E+03 0.501E+02 0.209E+03 -.105E+03 -.517E+02 -.213E+01 0.224E+01 0.155E+01 0.119E-03 0.106E-03 -.193E-04
0.523E+02 0.999E+02 0.880E+02 -.542E+02 -.100E+03 -.897E+02 0.192E+01 0.390E+00 0.164E+01 0.549E-05 -.112E-03 -.875E-04
0.746E+02 0.112E+03 -.995E+02 -.760E+02 -.112E+03 0.102E+03 0.141E+01 0.177E+00 -.216E+01 -.644E-04 -.519E-04 -.596E-04
-.847E+02 -.566E+02 0.264E+03 0.120E+03 0.517E+02 -.276E+03 -.353E+02 0.491E+01 0.113E+02 -.267E-04 -.428E-04 -.356E-04
0.764E+02 -.593E+02 -.103E+03 -.835E+02 0.569E+02 0.121E+03 0.703E+01 0.242E+01 -.174E+02 -.326E-04 -.457E-04 0.175E-03
0.647E+02 -.113E+03 0.243E+03 -.308E+02 0.105E+03 -.241E+03 -.339E+02 0.864E+01 -.148E+01 0.330E-04 -.149E-03 0.151E-04
0.233E+03 -.228E+03 -.544E+02 -.218E+03 0.262E+03 0.467E+02 -.159E+02 -.334E+02 0.774E+01 0.387E-04 -.143E-03 0.114E-03
-.183E+02 0.176E+02 0.288E+03 -.184E+00 -.454E+02 -.305E+03 0.185E+02 0.277E+02 0.170E+02 0.584E-04 -.797E-05 -.434E-04
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-.886E+02 -.115E+03 0.252E+03 0.793E+02 0.813E+02 -.257E+03 0.933E+01 0.334E+02 0.550E+01 0.980E-05 -.132E-03 -.152E-04
-.307E+03 -.176E+03 -.262E+02 0.333E+03 0.162E+03 0.214E+01 -.262E+02 0.131E+02 0.240E+02 -.954E-04 -.252E-03 -.801E-04
-.581E+01 0.523E+02 -.110E+02 0.557E+01 -.536E+02 0.118E+02 0.239E+00 0.135E+01 -.834E+00 0.906E-04 -.189E-05 -.147E-05
0.960E+02 0.422E+02 -.203E+03 -.948E+02 -.577E+02 0.206E+03 -.116E+01 0.155E+02 -.340E+01 0.263E-04 0.915E-04 -.132E-04
0.532E+01 -.129E+03 0.796E+02 -.213E+02 0.131E+03 -.878E+02 0.161E+02 -.215E+01 0.822E+01 -.643E-04 0.529E-04 -.650E-04
-.385E+02 0.127E+03 0.911E+00 0.373E+02 -.127E+03 -.490E+00 0.123E+01 0.504E+00 -.366E+00 0.363E-04 -.347E-04 0.307E-04
-.676E+02 0.794E+02 -.211E+03 0.544E+02 -.847E+02 0.217E+03 0.134E+02 0.539E+01 -.612E+01 0.181E-04 0.846E-05 -.137E-03
-.726E+02 0.182E+03 0.998E+02 0.589E+02 -.183E+03 -.105E+03 0.137E+02 0.832E+00 0.569E+01 -.715E-04 0.109E-03 0.753E-04
0.439E+02 0.276E+02 -.721E+02 -.455E+02 -.303E+02 0.763E+02 0.163E+01 0.269E+01 -.423E+01 -.863E-05 -.392E-05 0.336E-04
0.871E+01 -.740E+02 -.424E+02 -.756E+01 0.789E+02 0.442E+02 -.116E+01 -.485E+01 -.176E+01 0.416E-05 0.121E-05 0.257E-04
0.443E+02 -.493E+02 0.765E+02 -.503E+02 0.529E+02 -.803E+02 0.602E+01 -.364E+01 0.384E+01 -.310E-04 0.124E-04 -.367E-04
0.266E+02 0.634E+02 -.495E+02 -.274E+02 -.657E+02 0.543E+02 0.738E+00 0.233E+01 -.480E+01 0.111E-04 -.179E-04 0.228E-04
-.362E+02 0.602E+02 0.335E+02 0.408E+02 -.622E+02 -.355E+02 -.464E+01 0.191E+01 0.196E+01 0.344E-04 -.271E-04 -.940E-05
0.494E+02 0.582E+02 0.412E+02 -.533E+02 -.599E+02 -.445E+02 0.386E+01 0.168E+01 0.329E+01 -.898E-06 -.210E-04 -.210E-04
0.718E+02 0.140E+02 0.470E+02 -.756E+02 -.135E+02 -.506E+02 0.388E+01 -.584E+00 0.367E+01 0.338E-04 0.356E-06 0.221E-04
0.567E+02 0.403E+02 -.476E+02 -.590E+02 -.421E+02 0.521E+02 0.229E+01 0.176E+01 -.451E+01 0.170E-04 0.233E-04 -.147E-04
0.323E+01 0.679E+02 0.276E+02 -.562E-02 -.719E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 -.171E-04 0.361E-04 0.714E-05
0.647E+02 -.604E+02 0.927E+02 -.693E+02 0.644E+02 -.984E+02 0.461E+01 -.401E+01 0.561E+01 -.108E-05 -.108E-04 -.239E-04
0.113E+03 0.119E+01 -.444E+02 -.121E+03 -.313E+01 0.477E+02 0.736E+01 0.195E+01 -.329E+01 -.204E-04 -.183E-04 0.366E-04
-.112E+02 -.348E+02 0.490E+02 0.123E+02 0.357E+02 -.519E+02 -.107E+01 -.886E+00 0.288E+01 0.283E-04 0.344E-05 0.207E-05
0.845E+01 -.627E+02 -.277E+02 -.850E+01 0.651E+02 0.296E+02 0.490E-01 -.244E+01 -.190E+01 0.126E-04 -.628E-05 0.838E-05
-.136E+02 0.395E+02 -.907E+01 0.153E+02 -.416E+02 0.108E+02 -.158E+01 0.203E+01 -.166E+01 -.660E-05 -.521E-05 -.803E-05
-.674E+01 0.247E+02 0.560E+02 0.683E+01 -.256E+02 -.590E+02 -.159E+00 0.826E+00 0.296E+01 0.903E-05 0.791E-05 0.262E-05
0.261E+02 0.600E+02 -.183E+01 -.281E+02 -.621E+02 0.592E+00 0.194E+01 0.206E+01 0.125E+01 0.161E-04 -.125E-04 -.126E-04
-.167E+02 0.437E+02 -.317E+02 0.192E+02 -.451E+02 0.329E+02 -.247E+01 0.145E+01 -.122E+01 0.970E-05 -.151E-06 -.214E-04
0.861E+02 -.191E+02 -.259E+02 -.929E+02 0.214E+02 0.247E+02 0.674E+01 -.225E+01 0.117E+01 -.646E-04 0.359E-04 -.945E-05
-.182E+02 -.438E+02 -.784E+02 0.215E+02 0.480E+02 0.831E+02 -.333E+01 -.427E+01 -.470E+01 0.370E-04 0.582E-04 0.392E-04
-.482E+02 -.339E+02 0.629E+02 0.538E+02 0.356E+02 -.671E+02 -.559E+01 -.170E+01 0.417E+01 -.110E-03 -.227E-04 0.555E-04
0.136E+01 -.565E+02 -.600E+02 -.656E+00 0.599E+02 0.665E+02 -.696E+00 -.325E+01 -.639E+01 -.229E-04 -.531E-04 -.118E-03
-.206E+02 -.106E+02 -.857E+02 0.200E+02 0.107E+02 0.909E+02 0.668E+00 -.601E-01 -.521E+01 -.153E-04 0.349E-05 0.319E-04
-.946E+02 0.155E+02 -.748E+01 0.995E+02 -.172E+02 0.666E+01 -.495E+01 0.174E+01 0.832E+00 0.450E-05 -.150E-04 -.125E-04
-.384E+02 -.610E+02 0.773E+02 0.416E+02 0.677E+02 -.804E+02 -.325E+01 -.667E+01 0.318E+01 0.167E-04 0.176E-04 -.305E-04
0.134E+02 -.671E+01 -.829E+02 -.134E+02 0.592E+01 0.884E+02 0.769E-01 0.759E+00 -.540E+01 -.126E-04 0.874E-05 0.566E-04
0.405E+02 0.278E+02 0.339E+01 -.437E+02 -.318E+02 -.564E+01 0.291E+01 0.402E+01 0.229E+01 -.339E-04 -.186E-04 -.176E-04
0.422E+02 -.638E+02 -.869E+01 -.445E+02 0.682E+02 0.767E+01 0.235E+01 -.458E+01 0.107E+01 -.286E-04 0.300E-04 0.322E-05
0.111E+02 -.820E+02 0.141E+02 -.113E+02 0.870E+02 -.162E+02 0.176E+00 -.495E+01 0.213E+01 -.288E-05 -.971E-04 0.429E-04
0.407E+01 -.356E+02 -.733E+02 -.382E+01 0.362E+02 0.786E+02 -.236E+00 -.563E+00 -.531E+01 -.984E-05 -.276E-04 -.271E-04
0.620E+02 -.150E+02 -.351E+00 -.667E+02 0.127E+02 -.730E+00 0.476E+01 0.229E+01 0.107E+01 0.573E-04 0.862E-05 0.292E-04
-.335E+02 -.890E+02 0.872E+02 0.354E+02 0.953E+02 -.923E+02 -.185E+01 -.630E+01 0.507E+01 0.650E-05 -.369E-05 -.373E-04
-.372E+02 -.894E+02 -.724E+02 0.376E+02 0.954E+02 0.783E+02 -.335E+00 -.596E+01 -.582E+01 -.141E-04 -.854E-04 -.389E-04
-.466E+02 0.150E+02 0.515E+02 0.473E+02 -.152E+02 -.544E+02 -.704E+00 0.149E+00 0.298E+01 0.236E-04 0.148E-05 0.159E-07
-.714E+02 0.260E+02 -.192E+02 0.739E+02 -.269E+02 0.209E+02 -.243E+01 0.844E+00 -.171E+01 0.576E-05 -.544E-05 -.197E-04
0.369E+02 0.442E+02 0.413E-01 -.395E+02 -.455E+02 0.940E+00 0.263E+01 0.134E+01 -.974E+00 -.117E-04 -.315E-05 -.471E-05
0.644E+01 0.148E+01 0.525E+02 -.697E+01 0.295E+00 -.550E+02 0.547E+00 -.177E+01 0.249E+01 -.303E-05 -.859E-06 0.569E-05
0.365E+02 -.222E+01 -.282E+02 -.389E+02 0.421E+01 0.284E+02 0.233E+01 -.199E+01 -.221E+00 -.311E-05 -.430E-05 -.529E-05
0.177E+02 0.576E+02 -.249E+02 -.188E+02 -.605E+02 0.253E+02 0.108E+01 0.287E+01 -.379E+00 0.672E-05 0.130E-04 -.331E-04
-.284E+02 -.576E+02 -.549E+02 0.297E+02 0.643E+02 0.564E+02 -.130E+01 -.681E+01 -.160E+01 0.194E-04 0.994E-04 -.414E-05
-.761E+02 0.569E+02 -.451E+02 0.816E+02 -.609E+02 0.465E+02 -.565E+01 0.407E+01 -.149E+01 0.783E-04 -.444E-04 -.235E-04
-.702E+02 0.120E+02 0.652E+02 0.754E+02 -.104E+02 -.701E+02 -.516E+01 -.151E+01 0.484E+01 -.647E-04 0.695E-05 0.803E-04
-.345E+02 0.839E+02 -.323E+02 0.364E+02 -.894E+02 0.366E+02 -.188E+01 0.548E+01 -.426E+01 -.334E-04 0.101E-03 -.439E-04
-----------------------------------------------------------------------------------------------
0.355E+02 -.567E+02 -.324E+02 -.711E-13 -.355E-12 -.142E-13 -.354E+02 0.566E+02 0.324E+02 0.378E-03 -.893E-03 0.123E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32463 10.55451 4.77750 0.025123 -0.008495 -0.022031
7.87731 7.94267 4.05884 0.027126 -0.030687 0.010123
3.97466 9.12949 3.30493 -0.002572 -0.003889 -0.027869
19.53412 12.77970 7.40412 0.035540 0.030777 0.056549
16.68143 11.61305 7.53133 -0.125938 0.199078 -0.228338
17.98735 15.51006 7.39549 0.003065 -0.060539 0.019006
7.93696 9.80589 4.15332 -0.021249 -0.021939 -0.012858
4.92358 10.72115 3.56749 -0.004348 0.015537 0.013513
10.67390 10.80418 5.29928 0.005891 0.026642 -0.010357
13.31060 9.48954 5.25435 0.026174 0.079441 -0.041483
11.10955 8.45220 7.16458 -0.027199 -0.049050 0.055154
18.35091 11.50005 6.72396 -0.048238 0.064655 -0.033735
19.42498 14.50673 6.72620 0.011526 0.024325 -0.030905
19.21988 8.43462 6.64214 -0.005645 0.028991 -0.026203
17.26329 6.41450 5.57605 -0.032771 0.004317 -0.038221
17.10941 7.31870 8.50640 0.015141 -0.011988 -0.064058
8.30350 10.43336 2.66884 -0.000574 0.044782 -0.026008
9.13052 10.23210 5.21426 -0.078720 -0.017393 0.004536
5.65155 11.24601 2.15265 -0.026595 0.014782 -0.007237
3.86253 11.93586 3.99136 -0.028161 0.007653 -0.009453
18.17728 11.66864 5.08415 0.018309 -0.044032 0.055700
18.93596 10.00108 7.05862 0.079975 -0.151335 0.005163
19.31354 14.27603 5.06925 -0.013106 0.014157 0.025845
20.84233 15.35106 6.95946 0.016210 0.014628 -0.024678
11.70310 9.53432 5.91849 -0.003285 -0.020049 -0.039700
10.23224 9.20518 8.44871 0.050970 0.006150 -0.023708
13.87162 11.12657 5.26433 0.128007 -0.067748 0.016529
17.84875 7.39922 6.90507 0.019745 0.042164 0.055766
18.16461 7.69847 9.80796 0.138248 0.080346 0.083503
18.30666 5.15658 5.01002 -0.054986 0.022450 0.046365
5.97599 9.98585 5.65540 -0.009490 -0.007940 0.033885
6.56646 11.57064 5.13594 -0.008025 0.009805 0.002080
7.55079 10.87400 2.22009 0.021051 -0.040088 0.026667
7.71831 7.47652 5.04248 -0.006071 0.011932 0.012314
8.82795 7.55782 3.65744 -0.016579 0.010837 0.003206
7.07496 7.60761 3.38427 -0.008853 -0.008584 -0.007053
3.18058 9.26004 2.55377 -0.008469 -0.011327 -0.002601
3.50537 8.78200 4.23837 -0.008248 -0.004345 0.010277
4.63962 8.32680 2.95219 -0.001617 0.001848 -0.000585
5.09191 11.70881 1.50865 0.008459 -0.005540 0.009694
3.00953 11.67911 4.37351 0.009156 0.001577 -0.006987
11.17023 11.20481 3.95820 -0.016999 0.013844 -0.059131
10.64620 11.97666 6.22176 -0.003089 -0.008493 0.007644
14.07619 8.49828 6.06730 0.054391 -0.054062 0.034826
13.38613 9.08669 3.81779 -0.069448 -0.053443 -0.004720
10.16873 7.46484 6.56248 -0.010418 -0.013351 0.014322
12.30076 7.76926 7.74853 -0.034437 0.029428 -0.012342
9.28546 9.53541 8.27794 -0.036200 -0.006560 -0.012675
10.70688 9.82273 9.10445 0.011349 -0.017046 -0.010421
14.67425 11.35869 4.68175 0.028507 0.043033 -0.107969
13.98186 11.57359 6.17032 0.002288 0.100421 0.132790
19.38737 12.80126 8.49843 0.081709 0.037312 -0.009156
20.56219 12.42388 7.22247 0.044218 0.018609 0.014186
18.57997 12.48461 4.72174 -0.009441 0.033991 0.015867
16.67820 11.46418 8.61618 0.076004 -0.030253 0.110012
16.09540 10.80950 7.06987 -0.288782 -0.061286 0.046944
16.19285 12.57929 7.30473 0.035994 -0.170415 0.046980
17.96355 16.51882 6.95722 0.010859 0.023476 -0.021833
18.05138 15.62182 8.49016 0.013003 -0.003435 -0.017935
17.02078 15.03140 7.17444 0.031190 -0.011054 -0.012612
19.52976 15.02875 4.49613 0.000292 -0.003196 0.006376
20.85255 16.03733 7.64221 0.002548 0.043080 0.034074
19.55844 8.33654 5.18795 0.011717 -0.010355 0.018230
20.39297 8.02245 7.46479 -0.003540 -0.034454 -0.004056
16.00858 5.77441 6.06712 0.014069 0.011732 0.007200
17.01510 7.26914 4.38012 0.010978 0.004850 0.018721
15.98642 8.29670 8.61013 -0.003327 -0.002163 -0.014322
16.60471 5.92526 8.67619 0.008014 -0.003466 0.000287
18.36024 8.67548 10.02567 -0.026875 -0.121611 -0.020979
18.98052 7.12101 10.00891 -0.084928 0.056399 -0.027201
19.04100 5.37232 4.34225 0.046634 0.012313 -0.043621
18.58346 4.39021 5.61861 0.004747 -0.015752 0.008705
-----------------------------------------------------------------------------------
total drift: 0.039945 -0.046371 0.003938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4626743764 eV
energy without entropy= -383.5131206587 energy(sigma->0) = -383.47948980
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.498 0.013 2.183
5 0.673 1.511 0.017 2.201
6 0.671 1.503 0.017 2.191
7 0.667 0.961 0.334 1.962
8 0.673 0.960 0.318 1.951
9 0.678 0.964 0.268 1.910
10 0.681 0.988 0.238 1.907
11 0.679 0.981 0.235 1.895
12 0.667 0.968 0.340 1.976
13 0.672 0.958 0.318 1.948
14 0.673 0.964 0.273 1.910
15 0.678 0.980 0.235 1.894
16 0.680 0.979 0.236 1.895
17 1.243 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.948 0.010 4.202
22 1.234 2.979 0.005 4.218
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.974 2.198 0.006 3.178
26 0.964 2.232 0.014 3.210
27 0.970 2.227 0.015 3.212
28 0.975 2.192 0.006 3.173
29 0.961 2.238 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.160 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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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): 703.232
User time (sec): 610.952
System time (sec): 92.280
Elapsed time (sec): 703.965
Maximum memory used (kb): 1305492.
Average memory used (kb): N/A
Minor page faults: 385910
Major page faults: 0
Voluntary context switches: 13275