./iterations/neb0_image06_iter13_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 00:57:55
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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.267 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.549 0.582 0.489- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.636 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.151- 40 0.97 8 1.68
20 0.133 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.471 0.554 0.366- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 15 1.75 16 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.256 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.476 0.577 0.426- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.474- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.561- 5 1.10
56 0.528 0.544 0.457- 5 1.10
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.565- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.283- 30 1.02
72 0.615 0.221 0.368- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.215497080 0.526800930 0.326678290
0.267477880 0.396639500 0.277868020
0.137256520 0.455564650 0.227947280
0.644800280 0.639068970 0.485943600
0.549090260 0.581774830 0.488674640
0.594756710 0.776125130 0.485834820
0.269439720 0.489827940 0.284903800
0.168802420 0.535265170 0.245688620
0.360912810 0.539027690 0.360942420
0.449573340 0.474158960 0.361007300
0.375214890 0.421940450 0.485525210
0.605553470 0.575304500 0.438353360
0.642342730 0.725647940 0.441102420
0.635504890 0.422537590 0.434461140
0.570694940 0.321059720 0.364076810
0.565410380 0.367078680 0.558873940
0.282028190 0.522911440 0.187080440
0.309423360 0.510147910 0.355810360
0.193316900 0.561169290 0.151461940
0.133457350 0.596364980 0.272638310
0.602754370 0.583508390 0.328575480
0.624945500 0.500427870 0.462323360
0.638079880 0.714870290 0.330615970
0.689920050 0.767037740 0.456812520
0.395522010 0.476057670 0.402678690
0.346110820 0.459707340 0.570814260
0.470569050 0.554498390 0.365665010
0.590203490 0.370370480 0.452621330
0.600747680 0.385817490 0.645824770
0.605643950 0.258424700 0.326690370
0.203892250 0.498191430 0.385165790
0.223342910 0.577629100 0.350866550
0.256499760 0.543025230 0.156332940
0.262316770 0.373654300 0.343704360
0.299192650 0.377604640 0.251102330
0.240697660 0.379534870 0.233180180
0.110740660 0.461768780 0.177896220
0.121728670 0.437829820 0.290146680
0.159672490 0.415772470 0.204338760
0.174811540 0.584217410 0.108222620
0.105070070 0.584059510 0.298716150
0.377269940 0.558995480 0.271095380
0.359767640 0.597846900 0.421992160
0.474091900 0.422429590 0.414165350
0.452196920 0.457009130 0.264667600
0.343789580 0.372763990 0.445107400
0.414724580 0.387668230 0.524615700
0.314513350 0.476197270 0.559820930
0.362125040 0.490101240 0.614759530
0.494657730 0.569057910 0.321993040
0.476379150 0.576545930 0.425621860
0.640557660 0.640548900 0.558996100
0.678821190 0.620288790 0.473529300
0.615212020 0.625786550 0.306636040
0.548596920 0.571568360 0.560530600
0.527936430 0.543945970 0.456990140
0.533966720 0.631080790 0.476603280
0.593992060 0.826560230 0.456445400
0.596808090 0.781645300 0.558784560
0.562681800 0.751980720 0.470658410
0.646063180 0.752302860 0.292685930
0.690297900 0.802082880 0.501416150
0.647052890 0.417529010 0.337690080
0.674699850 0.402236860 0.489258030
0.528879590 0.289196910 0.396956190
0.562466190 0.364029260 0.284557310
0.528310620 0.416500400 0.565499750
0.548305490 0.297610540 0.570863810
0.607288880 0.434412110 0.661032860
0.627763080 0.356713040 0.659191750
0.630261090 0.269548270 0.282509860
0.615184090 0.220695330 0.367966600
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)
0.21549708 0.52680093 0.32667829
0.26747788 0.39663950 0.27786802
0.13725652 0.45556465 0.22794728
0.64480028 0.63906897 0.48594360
0.54909026 0.58177483 0.48867464
0.59475671 0.77612513 0.48583482
0.26943972 0.48982794 0.28490380
0.16880242 0.53526517 0.24568862
0.36091281 0.53902769 0.36094242
0.44957334 0.47415896 0.36100730
0.37521489 0.42194045 0.48552521
0.60555347 0.57530450 0.43835336
0.64234273 0.72564794 0.44110242
0.63550489 0.42253759 0.43446114
0.57069494 0.32105972 0.36407681
0.56541038 0.36707868 0.55887394
0.28202819 0.52291144 0.18708044
0.30942336 0.51014791 0.35581036
0.19331690 0.56116929 0.15146194
0.13345735 0.59636498 0.27263831
0.60275437 0.58350839 0.32857548
0.62494550 0.50042787 0.46232336
0.63807988 0.71487029 0.33061597
0.68992005 0.76703774 0.45681252
0.39552201 0.47605767 0.40267869
0.34611082 0.45970734 0.57081426
0.47056905 0.55449839 0.36566501
0.59020349 0.37037048 0.45262133
0.60074768 0.38581749 0.64582477
0.60564395 0.25842470 0.32669037
0.20389225 0.49819143 0.38516579
0.22334291 0.57762910 0.35086655
0.25649976 0.54302523 0.15633294
0.26231677 0.37365430 0.34370436
0.29919265 0.37760464 0.25110233
0.24069766 0.37953487 0.23318018
0.11074066 0.46176878 0.17789622
0.12172867 0.43782982 0.29014668
0.15967249 0.41577247 0.20433876
0.17481154 0.58421741 0.10822262
0.10507007 0.58405951 0.29871615
0.37726994 0.55899548 0.27109538
0.35976764 0.59784690 0.42199216
0.47409190 0.42242959 0.41416535
0.45219692 0.45700913 0.26466760
0.34378958 0.37276399 0.44510740
0.41472458 0.38766823 0.52461570
0.31451335 0.47619727 0.55982093
0.36212504 0.49010124 0.61475953
0.49465773 0.56905791 0.32199304
0.47637915 0.57654593 0.42562186
0.64055766 0.64054890 0.55899610
0.67882119 0.62028879 0.47352930
0.61521202 0.62578655 0.30663604
0.54859692 0.57156836 0.56053060
0.52793643 0.54394597 0.45699014
0.53396672 0.63108079 0.47660328
0.59399206 0.82656023 0.45644540
0.59680809 0.78164530 0.55878456
0.56268180 0.75198072 0.47065841
0.64606318 0.75230286 0.29268593
0.69029790 0.80208288 0.50141615
0.64705289 0.41752901 0.33769008
0.67469985 0.40223686 0.48925803
0.52887959 0.28919691 0.39695619
0.56246619 0.36402926 0.28455731
0.52831062 0.41650040 0.56549975
0.54830549 0.29761054 0.57086381
0.60728888 0.43441211 0.66103286
0.62776308 0.35671304 0.65919175
0.63026109 0.26954827 0.28250986
0.61518409 0.22069533 0.36796660
position of ions in cartesian coordinates (Angst):
6.46491240 10.53601860 4.90017435
8.02433640 7.93279000 4.16802030
4.11769560 9.11129300 3.41920920
19.34400840 12.78137940 7.28915400
16.47270780 11.63549660 7.33011960
17.84270130 15.52250260 7.28752230
8.08319160 9.79655880 4.27355700
5.06407260 10.70530340 3.68532930
10.82738430 10.78055380 5.41413630
13.48720020 9.48317920 5.41510950
11.25644670 8.43880900 7.28287815
18.16660410 11.50609000 6.57530040
19.27028190 14.51295880 6.61653630
19.06514670 8.45075180 6.51691710
17.12084820 6.42119440 5.46115215
16.96231140 7.34157360 8.38310910
8.46084570 10.45822880 2.80620660
9.28270080 10.20295820 5.33715540
5.79950700 11.22338580 2.27192910
4.00372050 11.92729960 4.08957465
18.08263110 11.67016780 4.92863220
18.74836500 10.00855740 6.93485040
19.14239640 14.29740580 4.95923955
20.69760150 15.34075480 6.85218780
11.86566030 9.52115340 6.04018035
10.38332460 9.19414680 8.56221390
14.11707150 11.08996780 5.48497515
17.70610470 7.40740960 6.78931995
18.02243040 7.71634980 9.68737155
18.16931850 5.16849400 4.90035555
6.11676750 9.96382860 5.77748685
6.70028730 11.55258200 5.26299825
7.69499280 10.86050460 2.34499410
7.86950310 7.47308600 5.15556540
8.97577950 7.55209280 3.76653495
7.22092980 7.59069740 3.49770270
3.32221980 9.23537560 2.66844330
3.65186010 8.75659640 4.35220020
4.79017470 8.31544940 3.06508140
5.24434620 11.68434820 1.62333930
3.15210210 11.68119020 4.48074225
11.31809820 11.17990960 4.06643070
10.79302920 11.95693800 6.32988240
14.22275700 8.44859180 6.21248025
13.56590760 9.14018260 3.97001400
10.31368740 7.45527980 6.67661100
12.44173740 7.75336460 7.86923550
9.43540050 9.52394540 8.39731395
10.86375120 9.80202480 9.22139295
14.83973190 11.38115820 4.82989560
14.29137450 11.53091860 6.38432790
19.21672980 12.81097800 8.38494150
20.36463570 12.40577580 7.10293950
18.45636060 12.51573100 4.59954060
16.45790760 11.43136720 8.40795900
15.83809290 10.87891940 6.85485210
16.01900160 12.62161580 7.14904920
17.81976180 16.53120460 6.84668100
17.90424270 15.63290600 8.38176840
16.88045400 15.03961440 7.05987615
19.38189540 15.04605720 4.39028895
20.70893700 16.04165760 7.52124225
19.41158670 8.35058020 5.06535120
20.24099550 8.04473720 7.33887045
15.86638770 5.78393820 5.95434285
16.87398570 7.28058520 4.26835965
15.84931860 8.33000800 8.48249625
16.44916470 5.95221080 8.56295715
18.21866640 8.68824220 9.91549290
18.83289240 7.13426080 9.88787625
18.90783270 5.39096540 4.23764790
18.45552270 4.41390660 5.51949900
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2390
Maximum index for augmentation-charges 1422 (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) : 0.1451339E+04 (-0.4422552E+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 = 14857.70328931
-Hartree energ DENC = -20373.46083449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27579881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00575697
eigenvalues EBANDS = -1103.02329497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.33915387 eV
energy without entropy = 1451.34491084 energy(sigma->0) = 1451.34107286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223532E+04 (-0.1147482E+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 = 14857.70328931
-Hartree energ DENC = -20373.46083449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27579881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05452873
eigenvalues EBANDS = -2326.61569487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.80703968 eV
energy without entropy = 227.75251095 energy(sigma->0) = 227.78886343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931444E+03 (-0.5898340E+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 = 14857.70328931
-Hartree energ DENC = -20373.46083449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27579881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03207769
eigenvalues EBANDS = -2919.73760581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.33732231 eV
energy without entropy = -365.36940000 energy(sigma->0) = -365.34801487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6783958E+02 (-0.6758497E+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 = 14857.70328931
-Hartree energ DENC = -20373.46083449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27579881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917441
eigenvalues EBANDS = -2987.58428031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.17690009 eV
energy without entropy = -433.21607450 energy(sigma->0) = -433.18995823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483005E+01 (-0.1480597E+01)
number of electron 184.0000050 magnetization
augmentation part 8.2885562 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44251E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -20373.46083449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27579881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03956715
eigenvalues EBANDS = -2989.06767785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.65990489 eV
energy without entropy = -434.69947204 energy(sigma->0) = -434.67309394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583210E+02 (-0.1483714E+02)
number of electron 184.0000033 magnetization
augmentation part 6.3918500 magnetization
Broyden mixing:
rms(total) = 0.20822E+01 rms(broyden)= 0.20814E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -20801.77700598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52471373
PAW double counting = 10132.21002270 -9986.72427621
entropy T*S EENTRO = 0.05009595
eigenvalues EBANDS = -2535.05634681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.82780171 eV
energy without entropy = -388.87789766 energy(sigma->0) = -388.84450036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3438108E+01 (-0.1334349E+01)
number of electron 184.0000033 magnetization
augmentation part 6.1014341 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -20944.67330912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.68653296
PAW double counting = 15039.51228012 -14894.74926256
entropy T*S EENTRO = 0.03509385
eigenvalues EBANDS = -2396.14602414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38969398 eV
energy without entropy = -385.42478784 energy(sigma->0) = -385.40139193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1443627E+01 (-0.2522804E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1977071 magnetization
Broyden mixing:
rms(total) = 0.43753E+00 rms(broyden)= 0.43745E+00
rms(prec ) = 0.45679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.2505 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21018.57863014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65687372
PAW double counting = 17269.55676707 -17125.00824052
entropy T*S EENTRO = 0.03756260
eigenvalues EBANDS = -2324.55539420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94606657 eV
energy without entropy = -383.98362917 energy(sigma->0) = -383.95858743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5353344E+00 (-0.1642763E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1703893 magnetization
Broyden mixing:
rms(total) = 0.13027E+00 rms(broyden)= 0.13013E+00
rms(prec ) = 0.14866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
2.2886 1.1119 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21100.08201525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75678387
PAW double counting = 18941.07885248 -18796.83614282
entropy T*S EENTRO = 0.01632459
eigenvalues EBANDS = -2246.28952998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41073219 eV
energy without entropy = -383.42705679 energy(sigma->0) = -383.41617372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8679087E-01 (-0.1639889E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1605595 magnetization
Broyden mixing:
rms(total) = 0.11708E+00 rms(broyden)= 0.11699E+00
rms(prec ) = 0.13546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
2.2584 1.1912 0.8951 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21118.80283368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26599043
PAW double counting = 19030.30956815 -18886.04200914
entropy T*S EENTRO = 0.04863031
eigenvalues EBANDS = -2228.04828230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32394132 eV
energy without entropy = -383.37257163 energy(sigma->0) = -383.34015143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1538800E-01 (-0.5297098E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1612796 magnetization
Broyden mixing:
rms(total) = 0.82080E-01 rms(broyden)= 0.81845E-01
rms(prec ) = 0.97279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.2858 1.2745 0.8925 0.8925 0.7286 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21128.35803295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40485540
PAW double counting = 19022.77930938 -18878.47396902
entropy T*S EENTRO = 0.04407444
eigenvalues EBANDS = -2218.64978548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30855333 eV
energy without entropy = -383.35262777 energy(sigma->0) = -383.32324481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2996506E-01 (-0.2935028E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1587289 magnetization
Broyden mixing:
rms(total) = 0.76948E-01 rms(broyden)= 0.76898E-01
rms(prec ) = 0.91724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.1306 1.7051 1.0666 1.0666 0.7373 0.6972 0.6972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21139.50977755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65454091
PAW double counting = 19051.26498706 -18906.93664088
entropy T*S EENTRO = 0.05403983
eigenvalues EBANDS = -2207.75073254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27858827 eV
energy without entropy = -383.33262810 energy(sigma->0) = -383.29660155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1495182E-01 (-0.5756329E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1534113 magnetization
Broyden mixing:
rms(total) = 0.67351E-01 rms(broyden)= 0.67066E-01
rms(prec ) = 0.80870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.2795 2.2795 1.1033 1.1033 0.8311 0.6384 0.6384 0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21152.77053169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86554112
PAW double counting = 19023.25038136 -18878.88325536
entropy T*S EENTRO = 0.04942964
eigenvalues EBANDS = -2194.72019643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26363645 eV
energy without entropy = -383.31306610 energy(sigma->0) = -383.28011300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1534206E-01 (-0.1516928E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1533531 magnetization
Broyden mixing:
rms(total) = 0.24651E-01 rms(broyden)= 0.24510E-01
rms(prec ) = 0.36525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
2.5875 2.5875 1.1291 1.1291 1.0123 0.6408 0.6408 0.5617 0.5617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21167.59996883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09585582
PAW double counting = 19010.10877820 -18865.70270755
entropy T*S EENTRO = 0.05013815
eigenvalues EBANDS = -2180.14538509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24829439 eV
energy without entropy = -383.29843255 energy(sigma->0) = -383.26500711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3696479E-03 (-0.2496786E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1517553 magnetization
Broyden mixing:
rms(total) = 0.33799E-01 rms(broyden)= 0.33715E-01
rms(prec ) = 0.40821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.7024 2.7024 1.0795 1.0795 1.0117 1.0117 0.6299 0.6299 0.4608 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21181.63998824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30783520
PAW double counting = 19002.75482835 -18858.32738543
entropy T*S EENTRO = 0.05007553
eigenvalues EBANDS = -2166.33902435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24866404 eV
energy without entropy = -383.29873957 energy(sigma->0) = -383.26535588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1664819E-02 (-0.6324539E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1508044 magnetization
Broyden mixing:
rms(total) = 0.15531E-01 rms(broyden)= 0.15444E-01
rms(prec ) = 0.22534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
3.2756 2.5283 1.1413 1.1413 0.9961 0.9961 0.9355 0.6464 0.6464 0.4238
0.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21187.57849313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37195369
PAW double counting = 18991.68142948 -18847.24738045
entropy T*S EENTRO = 0.04982718
eigenvalues EBANDS = -2160.47266054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25032886 eV
energy without entropy = -383.30015604 energy(sigma->0) = -383.26693792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8589444E-02 (-0.3268636E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1503351 magnetization
Broyden mixing:
rms(total) = 0.13298E-01 rms(broyden)= 0.13291E-01
rms(prec ) = 0.17958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
4.0205 2.4794 1.8361 1.1205 1.1205 0.9967 0.9967 0.8497 0.6397 0.6397
0.4221 0.4221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21196.95103539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45197569
PAW double counting = 18974.71218443 -18830.26827963
entropy T*S EENTRO = 0.04985370
eigenvalues EBANDS = -2151.19861202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25891830 eV
energy without entropy = -383.30877201 energy(sigma->0) = -383.27553620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1133200E-01 (-0.3770086E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1496288 magnetization
Broyden mixing:
rms(total) = 0.75422E-02 rms(broyden)= 0.75314E-02
rms(prec ) = 0.99714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
5.1957 2.5654 2.2939 1.1760 1.0982 1.0982 0.9845 0.8849 0.8849 0.6407
0.6407 0.4232 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21206.27158361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51813103
PAW double counting = 18964.46782310 -18820.02100292
entropy T*S EENTRO = 0.05014432
eigenvalues EBANDS = -2141.95875713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27025030 eV
energy without entropy = -383.32039462 energy(sigma->0) = -383.28696508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9771465E-02 (-0.3040882E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1504466 magnetization
Broyden mixing:
rms(total) = 0.14142E-01 rms(broyden)= 0.14097E-01
rms(prec ) = 0.16049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
5.4880 2.5407 2.3341 1.2486 1.1458 1.1458 0.9637 0.9117 0.9117 0.6373
0.6373 0.6184 0.4218 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21211.19316032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52835430
PAW double counting = 18958.64992093 -18814.20091377
entropy T*S EENTRO = 0.05105268
eigenvalues EBANDS = -2137.06027050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28002177 eV
energy without entropy = -383.33107445 energy(sigma->0) = -383.29703933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4322969E-02 (-0.7654766E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1501608 magnetization
Broyden mixing:
rms(total) = 0.62667E-02 rms(broyden)= 0.62469E-02
rms(prec ) = 0.71776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
5.7672 2.5836 2.5836 1.2784 1.2784 1.2308 1.0016 1.0016 0.7673 0.7673
0.6349 0.6349 0.7601 0.4227 0.4227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21212.09192973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52643614
PAW double counting = 18961.51469671 -18817.06585947
entropy T*S EENTRO = 0.05052857
eigenvalues EBANDS = -2136.16321186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28434473 eV
energy without entropy = -383.33487330 energy(sigma->0) = -383.30118759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5533634E-02 (-0.2922875E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1498093 magnetization
Broyden mixing:
rms(total) = 0.47248E-02 rms(broyden)= 0.47231E-02
rms(prec ) = 0.54722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
6.4550 3.1455 2.4099 1.8015 1.2694 1.2694 1.0102 1.0102 0.8698 0.8698
0.6367 0.6367 0.8274 0.7440 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21213.07380940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52392263
PAW double counting = 18968.23241829 -18823.78504360
entropy T*S EENTRO = 0.05050523
eigenvalues EBANDS = -2135.18286643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28987837 eV
energy without entropy = -383.34038360 energy(sigma->0) = -383.30671344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5112452E-02 (-0.4812919E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1497010 magnetization
Broyden mixing:
rms(total) = 0.23261E-02 rms(broyden)= 0.23042E-02
rms(prec ) = 0.27529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
7.0097 3.4792 2.4082 2.1115 1.1019 1.1019 1.1492 1.1492 0.9506 0.9506
0.8302 0.8302 0.6366 0.6366 0.6403 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21213.88792770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51540055
PAW double counting = 18971.97447223 -18827.52641686
entropy T*S EENTRO = 0.05025347
eigenvalues EBANDS = -2134.36576742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29499082 eV
energy without entropy = -383.34524429 energy(sigma->0) = -383.31174198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2125440E-02 (-0.9778210E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1496303 magnetization
Broyden mixing:
rms(total) = 0.18417E-02 rms(broyden)= 0.18408E-02
rms(prec ) = 0.21210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
7.2427 3.5242 2.2610 2.2610 1.2152 1.2152 1.1304 1.1304 0.8769 0.8769
0.6369 0.6369 0.8878 0.8878 0.7432 0.7432 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.20365730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51306416
PAW double counting = 18973.86816131 -18829.41977880
entropy T*S EENTRO = 0.05026225
eigenvalues EBANDS = -2134.05016279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29711626 eV
energy without entropy = -383.34737851 energy(sigma->0) = -383.31387034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9357856E-03 (-0.2760773E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1495638 magnetization
Broyden mixing:
rms(total) = 0.21180E-02 rms(broyden)= 0.21170E-02
rms(prec ) = 0.24141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
7.7656 4.0449 2.4745 2.4745 1.4262 1.4262 1.1210 1.1210 0.6367 0.6367
0.8528 0.8528 1.0053 1.0053 0.9530 0.9530 0.6652 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.28575170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51156835
PAW double counting = 18973.56617808 -18829.11754479
entropy T*S EENTRO = 0.05025321
eigenvalues EBANDS = -2133.96775010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29805205 eV
energy without entropy = -383.34830525 energy(sigma->0) = -383.31480311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1487379E-02 (-0.8993777E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1495482 magnetization
Broyden mixing:
rms(total) = 0.11021E-02 rms(broyden)= 0.11007E-02
rms(prec ) = 0.12494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
7.8684 4.6024 2.5389 2.5389 1.5180 1.5180 0.6367 0.6367 1.0230 1.0230
0.8793 0.8793 1.1022 1.0082 1.0082 0.9225 0.8474 0.6600 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.37787307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50831648
PAW double counting = 18973.60699244 -18829.15831352
entropy T*S EENTRO = 0.05029483
eigenvalues EBANDS = -2133.87395150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29953943 eV
energy without entropy = -383.34983425 energy(sigma->0) = -383.31630437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3916481E-03 (-0.1024416E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1495414 magnetization
Broyden mixing:
rms(total) = 0.49634E-03 rms(broyden)= 0.49107E-03
rms(prec ) = 0.58216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
8.1806 4.7491 2.6392 2.6392 1.5040 1.5040 1.2215 1.2215 1.1631 1.1631
0.6367 0.6367 0.8579 0.8579 1.0559 0.9443 0.9443 0.8420 0.6684 0.4224
0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.42154580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50772369
PAW double counting = 18973.35163836 -18828.90305561
entropy T*S EENTRO = 0.05032340
eigenvalues EBANDS = -2133.83001002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29993107 eV
energy without entropy = -383.35025448 energy(sigma->0) = -383.31670554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2806959E-03 (-0.1742663E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1496324 magnetization
Broyden mixing:
rms(total) = 0.61045E-03 rms(broyden)= 0.60834E-03
rms(prec ) = 0.69395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
8.2106 5.1417 2.5940 2.5940 1.6914 1.6914 1.3731 1.1225 1.1225 1.1283
1.1283 0.6367 0.6367 0.8605 0.8605 0.9178 0.9178 0.8530 0.8530 0.6707
0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.46591478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50757157
PAW double counting = 18972.82583306 -18828.37707062
entropy T*S EENTRO = 0.05033209
eigenvalues EBANDS = -2133.78595799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30021177 eV
energy without entropy = -383.35054386 energy(sigma->0) = -383.31698913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9445078E-04 (-0.3611189E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1496024 magnetization
Broyden mixing:
rms(total) = 0.31408E-03 rms(broyden)= 0.31314E-03
rms(prec ) = 0.35453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
8.3778 5.3464 2.9235 2.5871 1.9624 1.9624 1.0994 1.0994 0.6367 0.6367
0.8577 0.8577 1.1674 1.1674 1.0143 1.0143 0.9365 0.9365 0.9863 0.4224
0.4224 0.8056 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.48125894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50786730
PAW double counting = 18972.98456863 -18828.53598217
entropy T*S EENTRO = 0.05031905
eigenvalues EBANDS = -2133.77081500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30030622 eV
energy without entropy = -383.35062527 energy(sigma->0) = -383.31707924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9347098E-04 (-0.2641998E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1495990 magnetization
Broyden mixing:
rms(total) = 0.18601E-03 rms(broyden)= 0.18597E-03
rms(prec ) = 0.22033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
8.5398 5.7603 3.2844 2.5136 2.2195 1.2658 1.2658 1.3607 1.2275 1.2275
1.1786 1.1786 0.6367 0.6367 0.8594 0.8594 1.0819 0.9206 0.9206 0.4224
0.4224 0.8816 0.8569 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.49312725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50784502
PAW double counting = 18972.57558579 -18828.12700222
entropy T*S EENTRO = 0.05032290
eigenvalues EBANDS = -2133.75901884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30039969 eV
energy without entropy = -383.35072259 energy(sigma->0) = -383.31717399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5608653E-04 (-0.2748226E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1495921 magnetization
Broyden mixing:
rms(total) = 0.22819E-03 rms(broyden)= 0.22803E-03
rms(prec ) = 0.24907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
8.5306 6.0299 3.5033 2.4518 2.4518 1.7087 1.7087 1.1609 1.1609 0.6367
0.6367 0.8604 0.8604 1.1111 1.1111 1.0131 1.0131 0.4224 0.4224 0.9667
0.9667 0.9852 0.8707 0.7800 0.6646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.50139100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50782565
PAW double counting = 18972.49059392 -18828.04202727
entropy T*S EENTRO = 0.05032670
eigenvalues EBANDS = -2133.75077869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30045578 eV
energy without entropy = -383.35078248 energy(sigma->0) = -383.31723134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2803126E-04 (-0.7449792E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1495822 magnetization
Broyden mixing:
rms(total) = 0.13390E-03 rms(broyden)= 0.13383E-03
rms(prec ) = 0.14730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
8.7563 6.2893 3.9929 2.5209 2.5209 1.7949 1.7949 1.2435 1.2435 1.2695
1.1058 1.1058 0.6367 0.6367 0.8623 0.8623 1.0856 1.0856 0.4224 0.4224
0.9109 0.9109 0.9009 0.8225 0.8225 0.6646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.51105235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50799027
PAW double counting = 18972.60550752 -18828.15695376
entropy T*S EENTRO = 0.05032363
eigenvalues EBANDS = -2133.74129403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30048381 eV
energy without entropy = -383.35080744 energy(sigma->0) = -383.31725835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1895374E-04 (-0.1288985E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1495719 magnetization
Broyden mixing:
rms(total) = 0.12679E-03 rms(broyden)= 0.12641E-03
rms(prec ) = 0.13825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
8.7964 6.4062 4.0676 2.5521 2.5521 1.8120 1.8120 1.1984 1.1984 1.3266
0.6367 0.6367 1.0637 1.0637 0.8673 0.8673 0.4224 0.4224 1.0615 1.0615
0.9111 0.9111 0.9385 0.9385 0.8350 0.8350 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.51961058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50803702
PAW double counting = 18972.66856704 -18828.22000235
entropy T*S EENTRO = 0.05031668
eigenvalues EBANDS = -2133.73280549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30050276 eV
energy without entropy = -383.35081944 energy(sigma->0) = -383.31727499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5024065E-05 (-0.2799157E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1495719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14857.70328931
-Hartree energ DENC = -21214.51805494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50792228
PAW double counting = 18972.66494002 -18828.21635508
entropy T*S EENTRO = 0.05032034
eigenvalues EBANDS = -2133.73427531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30050779 eV
energy without entropy = -383.35082813 energy(sigma->0) = -383.31728123
--------------------------------------------------------------------------------------------------------
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 -57.5741 2 -57.4118 3 -57.9599 4 -57.6531 5 -57.5422
6 -58.0335 7 -93.0545 8 -93.5127 9 -93.0353 10 -92.7801
11 -92.7489 12 -93.1931 13 -93.5896 14 -93.1310 15 -92.8023
16 -92.7746 17 -79.3550 18 -79.6949 19 -80.4228 20 -80.2375
21 -79.5707 22 -79.8314 23 -80.5175 24 -80.3045 25 -71.9682
26 -72.1863 27 -72.2475 28 -71.9202 29 -72.1393 30 -72.2997
31 -41.6896 32 -41.5965 33 -43.3994 34 -41.2077 35 -41.1644
36 -41.2680 37 -41.7576 38 -41.7925 39 -41.7275 40 -44.7455
41 -44.6824 42 -39.7373 43 -39.7220 44 -39.7426 45 -39.7728
46 -39.6957 47 -39.7827 48 -42.8938 49 -42.9116 50 -42.9220
51 -43.0219 52 -41.7861 53 -41.7019 54 -43.5849 55 -41.4410
56 -41.4560 57 -41.5721 58 -41.8260 59 -41.8562 60 -41.8056
61 -44.8369 62 -44.7470 63 -39.9133 64 -39.8340 65 -39.8237
66 -39.8074 67 -39.7277 68 -39.7792 69 -42.8898 70 -42.8919
71 -43.0185 72 -43.0339
E-fermi : -5.1640 XC(G=0): -1.0251 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0774 2.00000
2 -24.9991 2.00000
3 -24.5270 2.00000
4 -24.4426 2.00000
5 -24.1971 2.00000
6 -24.0482 2.00000
7 -23.6860 2.00000
8 -23.5158 2.00000
9 -20.5759 2.00000
10 -20.4987 2.00000
11 -20.3326 2.00000
12 -20.3082 2.00000
13 -19.5543 2.00000
14 -19.5358 2.00000
15 -17.3226 2.00000
16 -17.2195 2.00000
17 -16.8625 2.00000
18 -16.6900 2.00000
19 -16.4610 2.00000
20 -16.2642 2.00000
21 -13.7356 2.00000
22 -13.5857 2.00000
23 -13.3878 2.00000
24 -13.2218 2.00000
25 -12.8193 2.00000
26 -12.7471 2.00000
27 -12.5801 2.00000
28 -12.5052 2.00000
29 -12.2785 2.00000
30 -12.1353 2.00000
31 -11.7188 2.00000
32 -11.6247 2.00000
33 -11.4286 2.00000
34 -11.3454 2.00000
35 -11.2916 2.00000
36 -11.2865 2.00000
37 -10.5724 2.00000
38 -10.5173 2.00000
39 -10.2622 2.00000
40 -10.1687 2.00000
41 -10.0439 2.00000
42 -9.9156 2.00000
43 -9.8700 2.00000
44 -9.7769 2.00000
45 -9.6742 2.00000
46 -9.6619 2.00000
47 -9.5764 2.00000
48 -9.5421 2.00000
49 -9.4396 2.00000
50 -9.4001 2.00000
51 -9.3142 2.00000
52 -9.2397 2.00000
53 -9.1664 2.00000
54 -9.0888 2.00000
55 -9.0638 2.00000
56 -8.9235 2.00000
57 -8.8314 2.00000
58 -8.6981 2.00000
59 -8.6435 2.00000
60 -8.6300 2.00000
61 -8.4807 2.00000
62 -8.4508 2.00000
63 -8.2136 2.00000
64 -8.1633 2.00000
65 -8.1187 2.00000
66 -8.0591 2.00000
67 -7.9166 2.00000
68 -7.9129 2.00000
69 -7.8675 2.00000
70 -7.7800 2.00000
71 -7.5354 2.00000
72 -7.4627 2.00000
73 -7.4481 2.00000
74 -7.3439 2.00000
75 -7.2058 2.00000
76 -7.1197 2.00000
77 -7.0516 2.00000
78 -7.0236 2.00000
79 -6.8918 2.00000
80 -6.8408 2.00000
81 -6.7994 2.00000
82 -6.7233 2.00000
83 -6.7177 2.00000
84 -6.5501 2.00000
85 -6.1224 2.00000
86 -6.0509 2.00000
87 -5.9349 2.00000
88 -5.8782 2.00001
89 -5.3739 2.05905
90 -5.3684 2.05454
91 -5.3292 1.99281
92 -5.2969 1.89360
93 -0.8346 -0.00000
94 -0.7565 -0.00000
95 -0.3783 -0.00000
96 -0.2882 -0.00000
97 -0.1870 -0.00000
98 -0.1084 -0.00000
99 -0.0398 -0.00000
100 0.0100 -0.00000
101 0.1581 -0.00000
102 0.2608 0.00000
103 0.2843 0.00000
104 0.3462 0.00000
105 0.3890 0.00000
106 0.4131 0.00000
107 0.5276 0.00000
108 0.5526 0.00000
109 0.5785 0.00000
110 0.6202 0.00000
111 0.6682 0.00000
112 0.6776 0.00000
113 0.6872 0.00000
114 0.7124 0.00000
115 0.7537 0.00000
116 0.7911 0.00000
117 0.8120 0.00000
118 0.8266 0.00000
119 0.8492 0.00000
120 0.8669 0.00000
121 0.9156 0.00000
122 0.9249 0.00000
123 0.9530 0.00000
124 1.0603 0.00000
125 1.0823 0.00000
126 1.0852 0.00000
127 1.0979 0.00000
128 1.1287 0.00000
129 1.1548 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.066 1.326 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4939.09462 4296.37889 5622.21698 686.91451 -460.66993 1308.05688
Hartree 6898.37825 6433.78395 7882.35554 586.92423 -389.50391 1255.60583
E(xc) -724.00731 -724.40847 -724.17945 0.27516 -0.30030 0.00736
Local -13828.00484-12719.42850-15472.95565 -1266.53286 828.42735 -2565.64892
n-local -65.30301 -62.82624 -64.63222 -0.34647 -0.22838 -1.69233
augment 10.91547 10.18775 10.07752 -0.33991 1.45287 -0.02998
Kinetic 2747.34163 2742.94509 2724.14775 -6.36605 21.09669 4.70530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8224389 -10.6047814 -10.2067788 0.5286204 0.2743753 1.0041315
in kB -1.5705680 -1.8878600 -1.8170077 0.0941048 0.0488442 0.1787552
external PRESSURE = -1.7584786 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.508E-04 -.287E-04 0.667E-04
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.311E+00 -.303E+01 -.265E+00 0.811E-04 -.157E-04 0.846E-05
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.259E+01 -.249E+00 0.481E-04 0.162E-04 0.160E-04
-.135E+03 -.323E+02 -.105E+03 0.132E+03 0.325E+02 0.103E+03 0.273E+01 -.177E+00 0.255E+01 -.559E-04 -.632E-04 -.296E-04
0.575E+02 -.691E+02 -.103E+03 -.546E+02 0.684E+02 0.102E+03 -.278E+01 0.675E+00 0.132E+01 -.395E-04 -.572E-04 -.186E-04
0.510E+02 -.153E+03 -.632E+02 -.488E+02 0.151E+03 0.620E+02 -.221E+01 0.165E+01 0.124E+01 -.309E-04 -.132E-03 0.791E-04
0.868E+02 0.550E+02 -.975E+00 -.890E+02 -.568E+02 -.620E+00 0.216E+01 0.181E+01 0.159E+01 0.173E-04 -.422E-04 -.274E-04
0.119E+03 0.232E+02 -.216E+02 -.119E+03 -.260E+02 0.232E+02 0.152E+00 0.286E+01 -.164E+01 -.350E-04 0.361E-04 0.712E-04
-.175E+02 -.160E+03 0.266E+02 0.191E+02 0.162E+03 -.279E+02 -.162E+01 -.243E+01 0.123E+01 0.130E-03 0.140E-04 0.719E-05
-.375E+02 0.994E+02 0.781E+02 0.390E+02 -.100E+03 -.792E+02 -.145E+01 0.720E+00 0.101E+01 0.272E-04 -.556E-04 -.239E-04
0.221E+02 0.164E+03 -.783E+02 -.223E+02 -.166E+03 0.796E+02 0.235E+00 0.212E+01 -.139E+01 -.842E-05 0.115E-04 0.346E-04
-.451E+02 -.527E+02 -.455E+02 0.434E+02 0.556E+02 0.464E+02 0.180E+01 -.288E+01 -.836E+00 -.808E-04 0.553E-04 -.564E-04
-.444E+02 -.911E+02 -.558E+02 0.424E+02 0.907E+02 0.585E+02 0.203E+01 0.400E+00 -.264E+01 0.578E-04 -.392E-04 -.203E-04
-.215E+03 0.103E+03 0.509E+02 0.217E+03 -.106E+03 -.523E+02 -.195E+01 0.226E+01 0.145E+01 -.145E-04 -.157E-03 -.746E-04
0.486E+02 0.105E+03 0.905E+02 -.504E+02 -.106E+03 -.921E+02 0.178E+01 0.440E+00 0.162E+01 -.129E-04 0.645E-04 0.480E-04
0.685E+02 0.115E+03 -.104E+03 -.698E+02 -.115E+03 0.106E+03 0.144E+01 0.168E+00 -.187E+01 0.664E-05 0.206E-04 -.133E-03
-.817E+02 -.651E+02 0.262E+03 0.118E+03 0.624E+02 -.273E+03 -.360E+02 0.265E+01 0.104E+02 0.927E-04 -.939E-04 -.481E-05
0.817E+02 -.559E+02 -.103E+03 -.886E+02 0.530E+02 0.121E+03 0.689E+01 0.285E+01 -.176E+02 0.117E-03 -.700E-04 0.174E-04
0.678E+02 -.111E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.338E+02 0.866E+01 -.172E+01 0.124E-03 -.139E-03 -.241E-04
0.237E+03 -.228E+03 -.518E+02 -.221E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.859E+01 0.154E-03 0.832E-05 0.109E-03
-.430E+02 0.177E+02 0.298E+03 0.277E+02 -.464E+02 -.316E+03 0.153E+02 0.287E+02 0.185E+02 -.201E-05 -.511E-04 -.139E-03
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-.896E+02 -.122E+03 0.252E+03 0.790E+02 0.891E+02 -.257E+03 0.106E+02 0.327E+02 0.559E+01 -.293E-04 -.298E-03 -.166E-03
-.313E+03 -.173E+03 -.278E+02 0.339E+03 0.159E+03 0.452E+01 -.263E+02 0.139E+02 0.233E+02 0.509E-04 -.304E-03 -.129E-03
0.406E+01 0.512E+02 -.806E+01 -.433E+01 -.527E+02 0.870E+01 0.219E+00 0.151E+01 -.640E+00 0.752E-04 -.200E-04 -.553E-05
0.102E+03 0.416E+02 -.205E+03 -.101E+03 -.569E+02 0.208E+03 -.108E+01 0.153E+02 -.318E+01 0.204E-04 0.512E-04 -.390E-04
0.355E+02 -.121E+03 0.796E+02 -.498E+02 0.122E+03 -.848E+02 0.141E+02 -.573E+00 0.515E+01 -.102E-03 -.302E-04 -.898E-04
-.481E+02 0.134E+03 0.208E+00 0.470E+02 -.134E+03 0.202E+00 0.105E+01 0.720E+00 -.440E+00 -.358E-04 0.594E-04 -.627E-04
-.735E+02 0.810E+02 -.214E+03 0.602E+02 -.863E+02 0.219E+03 0.133E+02 0.530E+01 -.576E+01 -.272E-04 0.172E-04 -.153E-03
-.760E+02 0.186E+03 0.102E+03 0.622E+02 -.187E+03 -.108E+03 0.139E+02 0.127E+01 0.601E+01 -.581E-04 0.168E-03 0.834E-04
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.356E-05 -.121E-05 0.302E-04
0.978E+01 -.738E+02 -.428E+02 -.865E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.562E-05 -.808E-05 0.237E-04
0.460E+02 -.463E+02 0.775E+02 -.521E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.394E+01 0.223E-04 -.174E-04 -.480E-05
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 0.208E-04 -.706E-05 0.932E-05
-.355E+02 0.601E+02 0.340E+02 0.402E+02 -.620E+02 -.360E+02 -.466E+01 0.190E+01 0.197E+01 0.240E-04 -.118E-04 0.236E-05
0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.183E-04 -.981E-05 -.692E-05
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.137E-04 0.219E-05 -.669E-06
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.830E-05 0.109E-04 0.149E-04
0.343E+01 0.677E+02 0.277E+02 -.174E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.114E-04 0.917E-05 -.234E-05
0.648E+02 -.601E+02 0.934E+02 -.694E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 0.262E-05 -.815E-05 -.258E-04
0.114E+03 0.207E+00 -.450E+02 -.121E+03 -.208E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 0.780E-04 0.181E-04 -.262E-05
-.106E+02 -.345E+02 0.492E+02 0.116E+02 0.354E+02 -.521E+02 -.102E+01 -.869E+00 0.287E+01 0.265E-04 -.122E-04 0.655E-05
0.973E+01 -.630E+02 -.274E+02 -.979E+01 0.654E+02 0.293E+02 0.636E-01 -.245E+01 -.190E+01 0.176E-04 -.198E-04 0.944E-05
-.914E+01 0.411E+02 -.889E+01 0.106E+02 -.432E+02 0.105E+02 -.149E+01 0.210E+01 -.161E+01 -.161E-04 0.237E-05 -.124E-04
-.448E+01 0.232E+02 0.582E+02 0.461E+01 -.240E+02 -.613E+02 -.161E+00 0.714E+00 0.303E+01 0.833E-06 0.246E-05 0.981E-05
0.273E+02 0.602E+02 -.183E+01 -.292E+02 -.623E+02 0.584E+00 0.194E+01 0.205E+01 0.125E+01 0.197E-04 0.566E-05 -.395E-05
-.148E+02 0.444E+02 -.327E+02 0.173E+02 -.459E+02 0.340E+02 -.247E+01 0.146E+01 -.123E+01 -.279E-05 0.154E-04 -.266E-04
0.871E+02 -.191E+02 -.265E+02 -.938E+02 0.214E+02 0.254E+02 0.675E+01 -.225E+01 0.113E+01 0.408E-04 -.614E-05 0.934E-05
-.177E+02 -.432E+02 -.794E+02 0.211E+02 0.474E+02 0.841E+02 -.339E+01 -.421E+01 -.473E+01 -.148E-04 -.115E-04 -.314E-04
-.378E+02 -.379E+02 0.707E+02 0.429E+02 0.400E+02 -.755E+02 -.505E+01 -.212E+01 0.469E+01 0.188E-04 0.512E-05 -.461E-04
0.779E+01 -.548E+02 -.592E+02 -.688E+01 0.581E+02 0.656E+02 -.118E+01 -.322E+01 -.639E+01 -.368E-05 0.511E-05 0.333E-04
-.218E+02 -.110E+02 -.862E+02 0.212E+02 0.111E+02 0.914E+02 0.567E+00 -.982E-01 -.523E+01 -.202E-04 -.589E-05 0.190E-04
-.951E+02 0.158E+02 -.781E+01 0.100E+03 -.176E+02 0.697E+01 -.490E+01 0.183E+01 0.846E+00 -.118E-04 -.134E-04 -.156E-04
-.380E+02 -.633E+02 0.754E+02 0.410E+02 0.701E+02 -.783E+02 -.300E+01 -.684E+01 0.289E+01 0.602E-05 0.597E-05 -.337E-04
0.120E+02 -.536E+01 -.839E+02 -.120E+02 0.437E+01 0.894E+02 0.138E+00 0.105E+01 -.531E+01 -.142E-04 -.754E-06 0.633E-05
0.320E+02 0.250E+02 0.427E+00 -.350E+02 -.289E+02 -.273E+01 0.317E+01 0.384E+01 0.239E+01 -.622E-05 -.323E-05 -.223E-05
0.377E+02 -.692E+02 -.114E+02 -.399E+02 0.740E+02 0.106E+02 0.220E+01 -.477E+01 0.854E+00 -.964E-05 -.226E-04 0.473E-05
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.803E-05 -.636E-04 0.286E-04
0.353E+01 -.361E+02 -.737E+02 -.330E+01 0.367E+02 0.790E+02 -.229E+00 -.558E+00 -.532E+01 -.106E-04 -.271E-04 0.169E-04
0.613E+02 -.161E+02 -.374E+00 -.661E+02 0.138E+02 -.729E+00 0.474E+01 0.232E+01 0.110E+01 0.168E-04 -.183E-04 0.190E-04
-.362E+02 -.894E+02 0.870E+02 0.382E+02 0.957E+02 -.920E+02 -.204E+01 -.628E+01 0.504E+01 -.667E-05 -.581E-04 -.240E-04
-.380E+02 -.906E+02 -.710E+02 0.384E+02 0.966E+02 0.767E+02 -.346E+00 -.605E+01 -.568E+01 -.291E-05 -.108E-03 -.559E-04
-.481E+02 0.154E+02 0.517E+02 0.488E+02 -.155E+02 -.546E+02 -.726E+00 0.157E+00 0.298E+01 -.188E-05 0.273E-05 -.233E-05
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.244E+01 0.840E+00 -.171E+01 -.839E-05 -.117E-04 -.180E-04
0.361E+02 0.459E+02 0.609E+00 -.388E+02 -.473E+02 0.374E+00 0.263E+01 0.133E+01 -.984E+00 -.144E-04 0.160E-04 0.746E-06
0.552E+01 0.262E+01 0.537E+02 -.605E+01 -.845E+00 -.562E+02 0.543E+00 -.179E+01 0.248E+01 -.612E-05 0.155E-04 0.119E-04
0.338E+02 -.123E+01 -.302E+02 -.361E+02 0.325E+01 0.304E+02 0.232E+01 -.202E+01 -.206E+00 -.621E-05 0.685E-05 -.198E-04
0.170E+02 0.586E+02 -.257E+02 -.181E+02 -.615E+02 0.261E+02 0.109E+01 0.286E+01 -.402E+00 0.272E-05 0.107E-04 -.363E-04
-.298E+02 -.575E+02 -.561E+02 0.311E+02 0.644E+02 0.578E+02 -.132E+01 -.685E+01 -.169E+01 -.904E-05 0.947E-05 -.168E-04
-.769E+02 0.576E+02 -.454E+02 0.825E+02 -.617E+02 0.469E+02 -.565E+01 0.413E+01 -.150E+01 0.133E-06 0.361E-05 -.328E-04
-.712E+02 0.121E+02 0.651E+02 0.763E+02 -.105E+02 -.699E+02 -.516E+01 -.154E+01 0.478E+01 -.261E-04 0.278E-04 0.386E-04
-.359E+02 0.838E+02 -.329E+02 0.378E+02 -.892E+02 0.372E+02 -.195E+01 0.539E+01 -.433E+01 -.191E-04 0.627E-04 -.561E-05
-----------------------------------------------------------------------------------------------
0.386E+02 -.584E+02 -.317E+02 -.995E-13 -.227E-12 0.121E-12 -.386E+02 0.583E+02 0.317E+02 0.596E-03 -.136E-02 -.932E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46491 10.53602 4.90017 0.004867 -0.000973 -0.001772
8.02434 7.93279 4.16802 0.000324 -0.002268 0.004369
4.11770 9.11129 3.41921 -0.002306 -0.001018 -0.002774
19.34401 12.78138 7.28915 0.074968 0.028915 -0.002393
16.47271 11.63550 7.33012 0.097723 -0.044196 0.145133
17.84270 15.52250 7.28752 0.000937 0.000357 -0.003158
8.08319 9.79656 4.27356 -0.000937 -0.002839 -0.005527
5.06407 10.70530 3.68533 0.001632 -0.000092 0.001637
10.82738 10.78055 5.41414 -0.025647 0.018412 -0.009316
13.48720 9.48318 5.41511 -0.004810 0.027298 -0.036430
11.25645 8.43881 7.28288 -0.011375 -0.032281 0.006457
18.16660 11.50609 6.57530 0.093078 0.019713 0.034732
19.27028 14.51296 6.61654 0.005052 0.016082 -0.005042
19.06515 8.45075 6.51692 0.018416 -0.026178 0.001264
17.12085 6.42119 5.46115 -0.034173 0.039127 -0.003278
16.96231 7.34157 8.38311 0.063956 -0.006629 0.092107
8.46085 10.45823 2.80621 -0.003000 -0.013382 -0.008939
9.28270 10.20296 5.33716 -0.015360 0.005418 -0.004724
5.79951 11.22339 2.27193 0.000377 0.006903 0.001281
4.00372 11.92730 4.08957 -0.002288 -0.004082 0.005117
18.08263 11.67017 4.92863 -0.033710 0.014943 0.042733
18.74837 10.00856 6.93485 0.020315 0.011754 -0.005339
19.14240 14.29741 4.95924 0.014236 -0.005813 -0.003288
20.69760 15.34075 6.85219 0.003724 0.009762 -0.001819
11.86566 9.52115 6.04018 -0.043591 -0.021755 -0.000318
10.38332 9.19415 8.56221 -0.006273 -0.001175 0.010274
14.11707 11.08997 5.48498 -0.224341 0.024707 -0.125369
17.70610 7.40741 6.78932 -0.009967 -0.006819 -0.028846
18.02243 7.71635 9.68737 0.005069 0.006634 -0.002091
18.16932 5.16849 4.90036 -0.004894 -0.009114 -0.004330
6.11677 9.96383 5.77749 -0.001147 0.001321 -0.002604
6.70029 11.55258 5.26300 0.000421 0.001102 -0.005746
7.69499 10.86050 2.34499 0.000738 -0.000137 -0.002913
7.86950 7.47309 5.15557 -0.001439 -0.005277 0.003950
8.97578 7.55209 3.76653 0.001255 -0.003081 0.001461
7.22093 7.59070 3.49770 0.000122 0.003552 0.001654
3.32222 9.23538 2.66844 -0.001362 0.001431 -0.000841
3.65186 8.75660 4.35220 -0.001746 0.003161 -0.001949
4.79017 8.31545 3.06508 -0.003571 -0.005373 -0.001736
5.24435 11.68435 1.62334 -0.003513 0.002376 -0.000187
3.15210 11.68119 4.48074 -0.004278 -0.009029 0.004735
11.31810 11.17991 4.06643 0.000257 0.000989 -0.006006
10.79303 11.95694 6.32988 0.004051 0.006768 0.008986
14.22276 8.44859 6.21248 -0.002246 0.037092 -0.024420
13.56591 9.14018 3.97001 -0.030884 -0.094305 -0.096513
10.31369 7.45528 6.67661 -0.001595 -0.002443 0.004332
12.44174 7.75336 7.86924 0.004110 0.001297 -0.000343
9.43540 9.52395 8.39731 -0.015336 0.003443 -0.002684
10.86375 9.80202 9.22139 -0.000345 0.011129 0.011600
14.83973 11.38116 4.82990 -0.003470 -0.037600 -0.127209
14.29137 11.53092 6.38433 -0.272226 0.036567 -0.070721
19.21673 12.81098 8.38494 0.004864 -0.003173 -0.004373
20.36464 12.40578 7.10294 0.062031 0.022795 0.003410
18.45636 12.51573 4.59954 -0.015518 -0.013210 0.005101
16.45791 11.43137 8.40796 0.117813 0.072987 0.120990
15.83809 10.87892 6.85485 0.176623 -0.093192 0.084935
16.01900 12.62162 7.14905 0.028989 0.038506 0.038590
17.81976 16.53120 6.84668 0.001300 -0.003659 0.000038
17.90424 15.63291 8.38177 0.001519 0.001276 -0.003412
16.88045 15.03961 7.05988 -0.003226 0.003295 0.001392
19.38190 15.04606 4.39029 0.001331 -0.002179 -0.002478
20.70894 16.04166 7.52124 -0.002200 0.004837 0.002019
19.41159 8.35058 5.06535 -0.003221 0.002981 0.005926
20.24100 8.04474 7.33887 0.007022 0.000593 0.002098
15.86639 5.78394 5.95434 0.005325 -0.002527 -0.000594
16.87399 7.28059 4.26836 0.003596 -0.006491 0.005827
15.84932 8.33001 8.48250 -0.009055 0.002724 0.004714
16.44916 5.95221 8.56296 -0.002881 0.003091 -0.010447
18.21867 8.68824 9.91549 -0.012299 -0.027162 -0.012132
18.83289 7.13426 9.88788 -0.027580 0.013923 -0.011421
18.90783 5.39097 4.23765 0.010860 -0.000156 -0.015173
18.45552 4.41391 5.51950 0.004908 -0.019655 0.001795
-----------------------------------------------------------------------------------
total drift: 0.007530 -0.044116 -0.004861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3005077869 eV
energy without entropy= -383.3508281295 energy(sigma->0) = -383.31728123
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.675 1.516 0.017 2.208
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.989 0.240 1.908
11 0.679 0.982 0.236 1.897
12 0.666 0.965 0.338 1.969
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.201
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.963 2.236 0.014 3.213
27 0.968 2.235 0.014 3.217
28 0.975 2.196 0.006 3.176
29 0.961 2.239 0.014 3.214
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 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 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
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 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 723.288
User time (sec): 640.428
System time (sec): 82.860
Elapsed time (sec): 724.932
Maximum memory used (kb): 1303808.
Average memory used (kb): N/A
Minor page faults: 505977
Major page faults: 0
Voluntary context switches: 12967