iterations/neb0_image06_iter1_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:28:40
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- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.548 0.581 0.487- 55 1.10 56 1.10 57 1.10 12 1.87
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 0.475 0.362- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.605 0.575 0.438- 22 1.65 21 1.65 5 1.87 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 0.435- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.566 0.367 0.559- 68 1.49 67 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 0.272- 41 0.97 8 1.67
21 0.603 0.583 0.329- 54 0.98 12 1.65
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 0.402- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73
27 0.472 0.554 0.368- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.74 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 0.314 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 0.478 0.576 0.428- 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 0.548 0.571 0.559- 5 1.10
56 0.526 0.544 0.455- 5 1.10
57 0.534 0.631 0.476- 5 1.10
58 0.594 0.827 0.457- 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 0.502- 24 0.97
63 0.647 0.417 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 0.563 0.364 0.285- 15 1.49
67 0.528 0.416 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)
0.215408380 0.526799570 0.326555140
0.267374030 0.396636250 0.277694650
0.137175660 0.455597060 0.227804210
0.644788430 0.639004700 0.486150810
0.548195910 0.581308230 0.487243190
0.594845900 0.776091760 0.485997650
0.269349520 0.489834460 0.284704450
0.168702240 0.535324760 0.245585450
0.360792680 0.539011840 0.360770820
0.449987340 0.474580350 0.361573840
0.375153030 0.421918320 0.485205560
0.605296060 0.575163510 0.438215580
0.642420410 0.725640470 0.441282190
0.635608410 0.422547100 0.434595470
0.570715450 0.321155850 0.364203180
0.565618800 0.367059460 0.559237390
0.281973410 0.523048450 0.186965160
0.309293320 0.510101770 0.355723890
0.193205820 0.561117560 0.151281400
0.133357000 0.596493090 0.272413860
0.603030230 0.583442540 0.328569150
0.624981290 0.500404400 0.462486230
0.638100130 0.714908650 0.330831370
0.690067380 0.766997610 0.456959270
0.395538790 0.476104880 0.402406230
0.346039880 0.459752220 0.570611950
0.471959320 0.554314680 0.367759880
0.590272080 0.370350550 0.452710200
0.600812090 0.385809160 0.646165690
0.605766720 0.258459160 0.326942380
0.203789660 0.498206970 0.385062700
0.223222020 0.577638430 0.350757680
0.256390660 0.543034530 0.156224010
0.262218310 0.373702820 0.343582870
0.299099880 0.377664560 0.250896810
0.240597930 0.379540320 0.232981710
0.110653320 0.461757970 0.177755810
0.121642790 0.437831900 0.289974900
0.159583310 0.415798470 0.204177930
0.174728280 0.584229470 0.108040310
0.104979940 0.584115270 0.298522220
0.377191250 0.559000490 0.270836190
0.359661420 0.597897960 0.421861950
0.473997340 0.422150970 0.414190000
0.452087320 0.457254800 0.264754980
0.343667620 0.372748750 0.444947150
0.414620280 0.387684060 0.524523070
0.314416800 0.476211910 0.559678490
0.362064010 0.490116460 0.614644790
0.494817710 0.569228530 0.321698080
0.477775880 0.576438150 0.427722290
0.640648750 0.640544630 0.559226130
0.678849160 0.620179280 0.473690330
0.615329470 0.625804870 0.306766640
0.548376650 0.571332900 0.559390170
0.526115170 0.544362470 0.455466740
0.533775120 0.631281990 0.476426610
0.594100020 0.826530820 0.456625850
0.596910690 0.781616530 0.558928250
0.562784240 0.751924230 0.470797060
0.646152030 0.752283460 0.292878240
0.690396280 0.802047870 0.501575500
0.647154420 0.417480610 0.337864350
0.674785370 0.402160960 0.489379370
0.528946060 0.289119320 0.397094130
0.562559620 0.364004610 0.284626330
0.528429780 0.416449680 0.565395920
0.548396000 0.297657890 0.570922550
0.607398210 0.434400540 0.661129110
0.627825840 0.356700290 0.659255530
0.630386510 0.269508220 0.282695480
0.615323020 0.220680610 0.368193650
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)
0.21540838 0.52679957 0.32655514
0.26737403 0.39663625 0.27769465
0.13717566 0.45559706 0.22780421
0.64478843 0.63900470 0.48615081
0.54819591 0.58130823 0.48724319
0.59484590 0.77609176 0.48599765
0.26934952 0.48983446 0.28470445
0.16870224 0.53532476 0.24558545
0.36079268 0.53901184 0.36077082
0.44998734 0.47458035 0.36157384
0.37515303 0.42191832 0.48520556
0.60529606 0.57516351 0.43821558
0.64242041 0.72564047 0.44128219
0.63560841 0.42254710 0.43459547
0.57071545 0.32115585 0.36420318
0.56561880 0.36705946 0.55923739
0.28197341 0.52304845 0.18696516
0.30929332 0.51010177 0.35572389
0.19320582 0.56111756 0.15128140
0.13335700 0.59649309 0.27241386
0.60303023 0.58344254 0.32856915
0.62498129 0.50040440 0.46248623
0.63810013 0.71490865 0.33083137
0.69006738 0.76699761 0.45695927
0.39553879 0.47610488 0.40240623
0.34603988 0.45975222 0.57061195
0.47195932 0.55431468 0.36775988
0.59027208 0.37035055 0.45271020
0.60081209 0.38580916 0.64616569
0.60576672 0.25845916 0.32694238
0.20378966 0.49820697 0.38506270
0.22322202 0.57763843 0.35075768
0.25639066 0.54303453 0.15622401
0.26221831 0.37370282 0.34358287
0.29909988 0.37766456 0.25089681
0.24059793 0.37954032 0.23298171
0.11065332 0.46175797 0.17775581
0.12164279 0.43783190 0.28997490
0.15958331 0.41579847 0.20417793
0.17472828 0.58422947 0.10804031
0.10497994 0.58411527 0.29852222
0.37719125 0.55900049 0.27083619
0.35966142 0.59789796 0.42186195
0.47399734 0.42215097 0.41419000
0.45208732 0.45725480 0.26475498
0.34366762 0.37274875 0.44494715
0.41462028 0.38768406 0.52452307
0.31441680 0.47621191 0.55967849
0.36206401 0.49011646 0.61464479
0.49481771 0.56922853 0.32169808
0.47777588 0.57643815 0.42772229
0.64064875 0.64054463 0.55922613
0.67884916 0.62017928 0.47369033
0.61532947 0.62580487 0.30676664
0.54837665 0.57133290 0.55939017
0.52611517 0.54436247 0.45546674
0.53377512 0.63128199 0.47642661
0.59410002 0.82653082 0.45662585
0.59691069 0.78161653 0.55892825
0.56278424 0.75192423 0.47079706
0.64615203 0.75228346 0.29287824
0.69039628 0.80204787 0.50157550
0.64715442 0.41748061 0.33786435
0.67478537 0.40216096 0.48937937
0.52894606 0.28911932 0.39709413
0.56255962 0.36400461 0.28462633
0.52842978 0.41644968 0.56539592
0.54839600 0.29765789 0.57092255
0.60739821 0.43440054 0.66112911
0.62782584 0.35670029 0.65925553
0.63038651 0.26950822 0.28269548
0.61532302 0.22068061 0.36819365
position of ions in cartesian coordinates (Angst):
6.46225140 10.53599140 4.89832710
8.02122090 7.93272500 4.16541975
4.11526980 9.11194120 3.41706315
19.34365290 12.78009400 7.29226215
16.44587730 11.62616460 7.30864785
17.84537700 15.52183520 7.28996475
8.08048560 9.79668920 4.27056675
5.06106720 10.70649520 3.68378175
10.82378040 10.78023680 5.41156230
13.49962020 9.49160700 5.42360760
11.25459090 8.43836640 7.27808340
18.15888180 11.50327020 6.57323370
19.27261230 14.51280940 6.61923285
19.06825230 8.45094200 6.51893205
17.12146350 6.42311700 5.46304770
16.96856400 7.34118920 8.38856085
8.45920230 10.46096900 2.80447740
9.27879960 10.20203540 5.33585835
5.79617460 11.22235120 2.26922100
4.00071000 11.92986180 4.08620790
18.09090690 11.66885080 4.92853725
18.74943870 10.00808800 6.93729345
19.14300390 14.29817300 4.96247055
20.70202140 15.33995220 6.85438905
11.86616370 9.52209760 6.03609345
10.38119640 9.19504440 8.55917925
14.15877960 11.08629360 5.51639820
17.70816240 7.40701100 6.79065300
18.02436270 7.71618320 9.69248535
18.17300160 5.16918320 4.90413570
6.11368980 9.96413940 5.77594050
6.69666060 11.55276860 5.26136520
7.69171980 10.86069060 2.34336015
7.86654930 7.47405640 5.15374305
8.97299640 7.55329120 3.76345215
7.21793790 7.59080640 3.49472565
3.31959960 9.23515940 2.66633715
3.64928370 8.75663800 4.34962350
4.78749930 8.31596940 3.06266895
5.24184840 11.68458940 1.62060465
3.14939820 11.68230540 4.47783330
11.31573750 11.18000980 4.06254285
10.78984260 11.95795920 6.32792925
14.21992020 8.44301940 6.21285000
13.56261960 9.14509600 3.97132470
10.31002860 7.45497500 6.67420725
12.43860840 7.75368120 7.86784605
9.43250400 9.52423820 8.39517735
10.86192030 9.80232920 9.21967185
14.84453130 11.38457060 4.82547120
14.33327640 11.52876300 6.41583435
19.21946250 12.81089260 8.38839195
20.36547480 12.40358560 7.10535495
18.45988410 12.51609740 4.60149960
16.45129950 11.42665800 8.39085255
15.78345510 10.88724940 6.83200110
16.01325360 12.62563980 7.14639915
17.82300060 16.53061640 6.84938775
17.90732070 15.63233060 8.38392375
16.88352720 15.03848460 7.06195590
19.38456090 15.04566920 4.39317360
20.71188840 16.04095740 7.52363250
19.41463260 8.34961220 5.06796525
20.24356110 8.04321920 7.34069055
15.86838180 5.78238640 5.95641195
16.87678860 7.28009220 4.26939495
15.85289340 8.32899360 8.48093880
16.45188000 5.95315780 8.56383825
18.22194630 8.68801080 9.91693665
18.83477520 7.13400580 9.88883295
18.91159530 5.39016440 4.24043220
18.45969060 4.41361220 5.52290475
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450796E+04 (-0.4422037E+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 = 14853.95068772
-Hartree energ DENC = -20370.80846974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24482846
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00919829
eigenvalues EBANDS = -1102.43160890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.79619143 eV
energy without entropy = 1450.80538973 energy(sigma->0) = 1450.79925753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222945E+04 (-0.1147146E+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 = 14853.95068772
-Hartree energ DENC = -20370.80846974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24482846
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05682749
eigenvalues EBANDS = -2325.44255391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.85127219 eV
energy without entropy = 227.79444471 energy(sigma->0) = 227.83232970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5928982E+03 (-0.5896292E+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 = 14853.95068772
-Hartree energ DENC = -20370.80846974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24482846
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02883988
eigenvalues EBANDS = -2918.31279180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.04695330 eV
energy without entropy = -365.07579318 energy(sigma->0) = -365.05656660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6794664E+02 (-0.6768987E+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 = 14853.95068772
-Hartree energ DENC = -20370.80846974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24482846
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03904454
eigenvalues EBANDS = -2986.26963187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.99358871 eV
energy without entropy = -433.03263325 energy(sigma->0) = -433.00660356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1485109E+01 (-0.1482651E+01)
number of electron 184.0000039 magnetization
augmentation part 8.2870559 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -20370.80846974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24482846
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940291
eigenvalues EBANDS = -2987.75509955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.47869801 eV
energy without entropy = -434.51810092 energy(sigma->0) = -434.49183232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4573823E+02 (-0.1481050E+02)
number of electron 184.0000025 magnetization
augmentation part 6.3917725 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -20798.65451353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.46724478
PAW double counting = 10119.47754445 -9973.98365351
entropy T*S EENTRO = 0.04789990
eigenvalues EBANDS = -2534.28738422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74046882 eV
energy without entropy = -388.78836872 energy(sigma->0) = -388.75643546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3429116E+01 (-0.1330331E+01)
number of electron 184.0000025 magnetization
augmentation part 6.1013147 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
1.2857 1.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -20941.25286169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.60938464
PAW double counting = 15013.00387175 -14868.22904069
entropy T*S EENTRO = 0.02937157
eigenvalues EBANDS = -2395.66447176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.31135286 eV
energy without entropy = -385.34072443 energy(sigma->0) = -385.32114338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1444449E+01 (-0.2392222E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1969670 magnetization
Broyden mixing:
rms(total) = 0.43447E+00 rms(broyden)= 0.43440E+00
rms(prec ) = 0.45346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.2711 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21015.21835944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57422413
PAW double counting = 17231.37097108 -17086.81081834
entropy T*S EENTRO = 0.02913480
eigenvalues EBANDS = -2324.00444986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.86690431 eV
energy without entropy = -383.89603911 energy(sigma->0) = -383.87661591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5507585E+00 (-0.1262784E+00)
number of electron 184.0000026 magnetization
augmentation part 6.1686105 magnetization
Broyden mixing:
rms(total) = 0.12287E+00 rms(broyden)= 0.12274E+00
rms(prec ) = 0.14149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.2844 1.1389 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21098.33314204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74215111
PAW double counting = 18923.25770473 -18779.00811194
entropy T*S EENTRO = 0.01844851
eigenvalues EBANDS = -2244.18558947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31614580 eV
energy without entropy = -383.33459430 energy(sigma->0) = -383.32229530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8109998E-01 (-0.1620824E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1603055 magnetization
Broyden mixing:
rms(total) = 0.87151E-01 rms(broyden)= 0.87104E-01
rms(prec ) = 0.10384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
2.2814 1.2039 0.9579 0.9940 0.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21116.53964184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19799305
PAW double counting = 18980.34247080 -18836.05961138
entropy T*S EENTRO = 0.04060126
eigenvalues EBANDS = -2226.40925102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23504582 eV
energy without entropy = -383.27564708 energy(sigma->0) = -383.24857957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1665048E-01 (-0.7703094E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1579883 magnetization
Broyden mixing:
rms(total) = 0.91917E-01 rms(broyden)= 0.91688E-01
rms(prec ) = 0.10664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.2147 1.5239 1.0387 1.0387 0.6895 0.6895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21130.81091363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46658007
PAW double counting = 18994.62966303 -18850.30112980
entropy T*S EENTRO = 0.04292383
eigenvalues EBANDS = -2212.43791214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21839534 eV
energy without entropy = -383.26131917 energy(sigma->0) = -383.23270328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2401292E-01 (-0.9471375E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1552270 magnetization
Broyden mixing:
rms(total) = 0.54948E-01 rms(broyden)= 0.54664E-01
rms(prec ) = 0.69296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.1770 1.7345 1.0953 1.0953 0.8775 0.8775 0.5101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21140.29382711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63655106
PAW double counting = 18984.07063944 -18839.71413098
entropy T*S EENTRO = 0.04212490
eigenvalues EBANDS = -2203.12813305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19438242 eV
energy without entropy = -383.23650732 energy(sigma->0) = -383.20842405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7629206E-02 (-0.8171772E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1518481 magnetization
Broyden mixing:
rms(total) = 0.78391E-01 rms(broyden)= 0.78256E-01
rms(prec ) = 0.91331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.3553 2.3553 1.1181 1.1181 0.8348 0.6107 0.6107 0.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21155.48233890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89669106
PAW double counting = 18982.51541908 -18838.12487195
entropy T*S EENTRO = 0.04317848
eigenvalues EBANDS = -2188.22722429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18675321 eV
energy without entropy = -383.22993169 energy(sigma->0) = -383.20114604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1292852E-01 (-0.1406407E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1539002 magnetization
Broyden mixing:
rms(total) = 0.35654E-01 rms(broyden)= 0.35250E-01
rms(prec ) = 0.44948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.9421 2.5565 1.0736 1.0736 0.9538 0.7762 0.7762 0.3925 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21167.56109368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06512190
PAW double counting = 18962.61976379 -18818.19443926
entropy T*S EENTRO = 0.04344694
eigenvalues EBANDS = -2176.33901770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17382469 eV
energy without entropy = -383.21727164 energy(sigma->0) = -383.18830701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1433548E-02 (-0.1099148E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1516999 magnetization
Broyden mixing:
rms(total) = 0.26625E-01 rms(broyden)= 0.26615E-01
rms(prec ) = 0.33035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
3.3141 2.4908 1.1177 1.1177 1.0591 0.9861 0.9861 0.4610 0.4610 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21182.37323168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27939719
PAW double counting = 18945.31324960 -18800.86302773
entropy T*S EENTRO = 0.04243507
eigenvalues EBANDS = -2161.76360690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17239115 eV
energy without entropy = -383.21482621 energy(sigma->0) = -383.18653617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9659606E-02 (-0.7772250E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1496569 magnetization
Broyden mixing:
rms(total) = 0.25184E-01 rms(broyden)= 0.25173E-01
rms(prec ) = 0.29354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
3.7650 2.4826 1.3847 1.3847 1.0009 1.0009 0.9689 0.6941 0.6941 0.4057
0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21192.53878594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37263543
PAW double counting = 18928.25004832 -18783.79642862
entropy T*S EENTRO = 0.04239356
eigenvalues EBANDS = -2151.70430681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18205075 eV
energy without entropy = -383.22444431 energy(sigma->0) = -383.19618194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1080971E-01 (-0.4656522E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1484645 magnetization
Broyden mixing:
rms(total) = 0.18964E-01 rms(broyden)= 0.18821E-01
rms(prec ) = 0.21721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
4.3679 2.3836 2.3836 1.0451 1.0451 1.0917 1.0917 0.9903 0.6889 0.6889
0.4046 0.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21200.89583830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42121535
PAW double counting = 18911.96532499 -18767.50690745
entropy T*S EENTRO = 0.04125902
eigenvalues EBANDS = -2143.41030739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19286046 eV
energy without entropy = -383.23411948 energy(sigma->0) = -383.20661347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8928802E-02 (-0.2250279E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1491391 magnetization
Broyden mixing:
rms(total) = 0.11070E-01 rms(broyden)= 0.11066E-01
rms(prec ) = 0.12574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
4.8513 2.5190 2.5190 1.0624 1.0624 1.0635 1.0635 1.0820 0.7238 0.7238
0.7113 0.4040 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21205.73720125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44097055
PAW double counting = 18912.04634244 -18767.58718658
entropy T*S EENTRO = 0.04115472
eigenvalues EBANDS = -2138.59826244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20178926 eV
energy without entropy = -383.24294398 energy(sigma->0) = -383.21550750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5700811E-02 (-0.5524894E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1492705 magnetization
Broyden mixing:
rms(total) = 0.14855E-01 rms(broyden)= 0.14852E-01
rms(prec ) = 0.16498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
5.4783 2.6199 2.4746 1.2143 1.2143 1.0187 1.0187 1.1608 0.9271 0.9271
0.6825 0.6825 0.4041 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21207.72093708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44387125
PAW double counting = 18914.24739715 -18769.78773421
entropy T*S EENTRO = 0.04103670
eigenvalues EBANDS = -2136.62351719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20749007 eV
energy without entropy = -383.24852678 energy(sigma->0) = -383.22116897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5820483E-02 (-0.7770120E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1493491 magnetization
Broyden mixing:
rms(total) = 0.42244E-02 rms(broyden)= 0.41743E-02
rms(prec ) = 0.49857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
6.4056 3.0333 2.3698 1.7509 1.2686 1.2686 1.0635 1.0635 0.9319 0.9319
0.7822 0.6944 0.6944 0.4042 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21209.34262012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44281085
PAW double counting = 18919.09535656 -18774.63435020
entropy T*S EENTRO = 0.04112781
eigenvalues EBANDS = -2135.00802877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21331055 eV
energy without entropy = -383.25443836 energy(sigma->0) = -383.22701982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6326860E-02 (-0.5383924E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1491288 magnetization
Broyden mixing:
rms(total) = 0.25172E-02 rms(broyden)= 0.24930E-02
rms(prec ) = 0.29642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
6.7498 3.1244 2.2980 1.9054 1.0338 1.0338 1.2210 1.2210 1.0559 1.0559
0.6908 0.6908 0.7921 0.7921 0.4042 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21210.59121763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43701433
PAW double counting = 18923.95073189 -18779.48945288
entropy T*S EENTRO = 0.04106735
eigenvalues EBANDS = -2133.76017378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21963741 eV
energy without entropy = -383.26070477 energy(sigma->0) = -383.23332653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1783277E-02 (-0.7095664E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1490994 magnetization
Broyden mixing:
rms(total) = 0.21756E-02 rms(broyden)= 0.21739E-02
rms(prec ) = 0.25645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
7.1669 3.5144 2.3521 2.3521 1.1720 1.1720 1.1582 1.1582 1.0072 1.0072
0.9253 0.7954 0.7954 0.7024 0.7024 0.4042 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21210.86739671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43537933
PAW double counting = 18923.80389536 -18779.34261382
entropy T*S EENTRO = 0.04097413
eigenvalues EBANDS = -2133.48405231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22142069 eV
energy without entropy = -383.26239483 energy(sigma->0) = -383.23507874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2488423E-02 (-0.1308350E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1491970 magnetization
Broyden mixing:
rms(total) = 0.41848E-02 rms(broyden)= 0.41808E-02
rms(prec ) = 0.46031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
7.6367 3.8410 2.4761 2.4761 1.5133 1.5133 1.0798 1.0798 1.1357 1.1357
0.9668 0.8517 0.8517 0.6900 0.6900 0.4042 0.4042 0.7267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.13377066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43046135
PAW double counting = 18925.80001612 -18781.33864758
entropy T*S EENTRO = 0.04096102
eigenvalues EBANDS = -2133.21532267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22390911 eV
energy without entropy = -383.26487013 energy(sigma->0) = -383.23756279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1370682E-02 (-0.7828555E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1491982 magnetization
Broyden mixing:
rms(total) = 0.21123E-02 rms(broyden)= 0.21101E-02
rms(prec ) = 0.23203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
8.0261 4.3535 2.6320 2.6320 1.6226 1.1314 1.1314 1.3165 1.0682 1.0181
1.0181 0.9489 0.9489 0.4042 0.4042 0.6915 0.6915 0.7881 0.7881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.23266167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42792310
PAW double counting = 18925.00638917 -18780.54468503
entropy T*S EENTRO = 0.04080771
eigenvalues EBANDS = -2133.11544640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22527980 eV
energy without entropy = -383.26608751 energy(sigma->0) = -383.23888237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5398037E-03 (-0.3974762E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1491221 magnetization
Broyden mixing:
rms(total) = 0.76270E-03 rms(broyden)= 0.75204E-03
rms(prec ) = 0.82243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
8.0041 4.5037 2.5571 2.5571 1.4573 1.4573 1.1156 1.1156 0.9811 0.9811
1.1243 1.0193 1.0193 0.4042 0.4042 0.6929 0.6929 0.8150 0.8150 0.7206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.28064859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42702861
PAW double counting = 18923.98219544 -18779.52062881
entropy T*S EENTRO = 0.04069870
eigenvalues EBANDS = -2133.06685826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22581960 eV
energy without entropy = -383.26651830 energy(sigma->0) = -383.23938583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5351159E-04 (-0.5119469E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490730 magnetization
Broyden mixing:
rms(total) = 0.60004E-03 rms(broyden)= 0.59848E-03
rms(prec ) = 0.68533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6314
8.0472 4.6837 2.5679 2.5679 1.6578 1.6578 1.1967 1.1967 1.0992 1.0992
1.1161 0.9051 0.9051 0.9315 0.9315 0.4042 0.4042 0.6943 0.6943 0.7496
0.7496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.29084145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42733045
PAW double counting = 18924.41785218 -18779.95647990
entropy T*S EENTRO = 0.04068971
eigenvalues EBANDS = -2133.05681742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22587311 eV
energy without entropy = -383.26656282 energy(sigma->0) = -383.23943635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2176789E-03 (-0.4962096E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490249 magnetization
Broyden mixing:
rms(total) = 0.10243E-02 rms(broyden)= 0.10230E-02
rms(prec ) = 0.11443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
8.4199 5.2653 2.7393 2.7393 2.0249 1.5386 1.5386 1.1121 1.1121 1.0161
1.0161 1.1476 1.0720 1.0720 0.4042 0.4042 0.6921 0.6921 0.8196 0.8196
0.8027 0.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.30753122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42717922
PAW double counting = 18924.21293227 -18779.75163230
entropy T*S EENTRO = 0.04065300
eigenvalues EBANDS = -2133.04008508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22609079 eV
energy without entropy = -383.26674379 energy(sigma->0) = -383.23964179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2058043E-03 (-0.7822455E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490306 magnetization
Broyden mixing:
rms(total) = 0.37632E-03 rms(broyden)= 0.37439E-03
rms(prec ) = 0.41847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
8.5160 5.6116 3.0163 2.4804 2.1817 1.4740 1.4740 1.2101 1.2101 1.0328
1.0328 0.4042 0.4042 1.0899 1.0899 1.0059 1.0059 0.6928 0.6928 0.8025
0.8025 0.8160 0.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.33724486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42719045
PAW double counting = 18923.79043153 -18779.32913448
entropy T*S EENTRO = 0.04062538
eigenvalues EBANDS = -2133.01055793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22629659 eV
energy without entropy = -383.26692198 energy(sigma->0) = -383.23983839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4113266E-04 (-0.2885235E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490416 magnetization
Broyden mixing:
rms(total) = 0.23992E-03 rms(broyden)= 0.23947E-03
rms(prec ) = 0.27775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
8.5848 5.8073 3.0975 2.3476 2.3476 1.2557 1.2557 1.3377 1.3377 1.0741
1.0741 1.1580 1.1580 0.4042 0.4042 0.8841 0.8841 0.9608 0.9608 0.6928
0.6928 0.7719 0.7433 0.7433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.34178221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42715679
PAW double counting = 18923.87644144 -18779.41513704
entropy T*S EENTRO = 0.04059828
eigenvalues EBANDS = -2133.00600830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22633773 eV
energy without entropy = -383.26693601 energy(sigma->0) = -383.23987049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3444231E-04 (-0.1365828E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490497 magnetization
Broyden mixing:
rms(total) = 0.15603E-03 rms(broyden)= 0.15586E-03
rms(prec ) = 0.18736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
8.7824 5.9772 3.2327 2.4848 2.0404 2.0404 1.3277 1.3277 1.1956 1.1956
1.2278 1.2278 1.1118 1.1118 0.4042 0.4042 0.9077 0.9077 0.6923 0.6923
0.8493 0.8493 0.8779 0.8779 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.34846380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42718846
PAW double counting = 18923.92462768 -18779.46334017
entropy T*S EENTRO = 0.04058512
eigenvalues EBANDS = -2132.99936277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22637217 eV
energy without entropy = -383.26695729 energy(sigma->0) = -383.23990054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3648845E-04 (-0.1484319E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490591 magnetization
Broyden mixing:
rms(total) = 0.10164E-03 rms(broyden)= 0.10105E-03
rms(prec ) = 0.11879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7617
8.9126 6.6926 4.0870 2.6163 2.3135 2.3135 1.3667 1.3667 1.2984 1.2984
1.0999 1.0999 1.1241 1.1241 0.9599 0.9599 0.4042 0.4042 0.6925 0.6925
0.8890 0.8890 0.8388 0.8388 0.7846 0.7371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.35785205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42713590
PAW double counting = 18923.92961605 -18779.46831526
entropy T*S EENTRO = 0.04056505
eigenvalues EBANDS = -2132.98995165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22640866 eV
energy without entropy = -383.26697370 energy(sigma->0) = -383.23993034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1980228E-04 (-0.1198140E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1490614 magnetization
Broyden mixing:
rms(total) = 0.10609E-03 rms(broyden)= 0.10596E-03
rms(prec ) = 0.11584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7782
8.9349 7.0320 4.2517 2.7377 2.4539 2.2238 1.6632 1.6632 1.1399 1.1399
1.2114 1.2114 0.4042 0.4042 0.9395 0.9395 1.0479 1.0479 1.0617 1.0617
0.6925 0.6925 0.8391 0.8391 0.8247 0.8247 0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.36515925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42721353
PAW double counting = 18923.91039912 -18779.44910086
entropy T*S EENTRO = 0.04054002
eigenvalues EBANDS = -2132.98271433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22642846 eV
energy without entropy = -383.26696848 energy(sigma->0) = -383.23994180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5989777E-05 (-0.6300179E-07)
number of electron 184.0000026 magnetization
augmentation part 6.1490614 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.95068772
-Hartree energ DENC = -21211.36732704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42723385
PAW double counting = 18923.92671486 -18779.46541289
entropy T*S EENTRO = 0.04052618
eigenvalues EBANDS = -2132.98056272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22643445 eV
energy without entropy = -383.26696063 energy(sigma->0) = -383.23994318
--------------------------------------------------------------------------------------------------------
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 -57.5642 2 -57.4011 3 -57.9503 4 -57.6692 5 -57.5376
6 -58.0357 7 -93.0433 8 -93.5052 9 -93.0166 10 -92.7756
11 -92.7143 12 -93.2153 13 -93.5923 14 -93.1413 15 -92.7816
16 -92.8485 17 -79.3467 18 -79.6791 19 -80.4126 20 -80.2312
21 -79.5692 22 -79.8367 23 -80.5217 24 -80.3064 25 -71.9194
26 -72.1271 27 -72.2361 28 -71.9164 29 -72.3770 30 -72.2113
31 -41.6772 32 -41.5847 33 -43.3883 34 -41.1947 35 -41.1522
36 -41.2563 37 -41.7476 38 -41.7831 39 -41.7181 40 -44.7342
41 -44.6720 42 -39.7152 43 -39.6917 44 -39.7279 45 -39.7276
46 -39.6705 47 -39.7528 48 -42.8376 49 -42.8545 50 -42.9318
51 -43.0602 52 -41.7866 53 -41.6947 54 -43.5975 55 -41.4038
56 -41.4369 57 -41.5662 58 -41.8288 59 -41.8613 60 -41.8110
61 -44.8433 62 -44.7460 63 -39.9201 64 -39.8625 65 -39.8065
66 -39.8070 67 -39.7537 68 -39.8410 69 -43.0872 70 -43.0896
71 -42.9436 72 -42.9584
E-fermi : -5.0987 XC(G=0): -1.0242 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0807 2.00000
2 -24.9886 2.00000
3 -24.5281 2.00000
4 -24.4331 2.00000
5 -24.2027 2.00000
6 -24.0353 2.00000
7 -23.6917 2.00000
8 -23.5027 2.00000
9 -20.5794 2.00000
10 -20.5477 2.00000
11 -20.3466 2.00000
12 -20.2801 2.00000
13 -19.5484 2.00000
14 -19.4989 2.00000
15 -17.3149 2.00000
16 -17.2089 2.00000
17 -16.8395 2.00000
18 -16.6782 2.00000
19 -16.4449 2.00000
20 -16.2519 2.00000
21 -13.7393 2.00000
22 -13.5707 2.00000
23 -13.3913 2.00000
24 -13.1996 2.00000
25 -12.7875 2.00000
26 -12.7695 2.00000
27 -12.5804 2.00000
28 -12.4931 2.00000
29 -12.2856 2.00000
30 -12.1182 2.00000
31 -11.7401 2.00000
32 -11.6349 2.00000
33 -11.4890 2.00000
34 -11.4126 2.00000
35 -11.3503 2.00000
36 -11.2482 2.00000
37 -10.5925 2.00000
38 -10.4843 2.00000
39 -10.2617 2.00000
40 -10.1546 2.00000
41 -10.0363 2.00000
42 -9.9044 2.00000
43 -9.8719 2.00000
44 -9.7655 2.00000
45 -9.6907 2.00000
46 -9.6485 2.00000
47 -9.5681 2.00000
48 -9.5286 2.00000
49 -9.4265 2.00000
50 -9.3883 2.00000
51 -9.2898 2.00000
52 -9.2561 2.00000
53 -9.1687 2.00000
54 -9.0742 2.00000
55 -9.0425 2.00000
56 -8.8972 2.00000
57 -8.8353 2.00000
58 -8.6820 2.00000
59 -8.6667 2.00000
60 -8.6046 2.00000
61 -8.4640 2.00000
62 -8.4316 2.00000
63 -8.2152 2.00000
64 -8.1463 2.00000
65 -8.1201 2.00000
66 -8.0450 2.00000
67 -7.9234 2.00000
68 -7.8986 2.00000
69 -7.8751 2.00000
70 -7.7731 2.00000
71 -7.5484 2.00000
72 -7.4566 2.00000
73 -7.4322 2.00000
74 -7.3293 2.00000
75 -7.2187 2.00000
76 -7.1136 2.00000
77 -7.0251 2.00000
78 -7.0147 2.00000
79 -6.8963 2.00000
80 -6.8214 2.00000
81 -6.7945 2.00000
82 -6.7348 2.00000
83 -6.7062 2.00000
84 -6.5388 2.00000
85 -6.1204 2.00000
86 -6.0697 2.00000
87 -5.9207 2.00000
88 -5.8458 2.00000
89 -5.5289 2.00953
90 -5.3140 2.06268
91 -5.2761 2.01814
92 -5.2359 1.90965
93 -0.8407 -0.00000
94 -0.7497 -0.00000
95 -0.4027 -0.00000
96 -0.2803 -0.00000
97 -0.1855 -0.00000
98 -0.1150 -0.00000
99 -0.0348 -0.00000
100 0.0089 -0.00000
101 0.1643 -0.00000
102 0.2475 0.00000
103 0.2872 0.00000
104 0.3548 0.00000
105 0.3883 0.00000
106 0.4105 0.00000
107 0.5219 0.00000
108 0.5443 0.00000
109 0.5808 0.00000
110 0.6310 0.00000
111 0.6652 0.00000
112 0.6819 0.00000
113 0.6871 0.00000
114 0.7167 0.00000
115 0.7555 0.00000
116 0.7924 0.00000
117 0.8126 0.00000
118 0.8292 0.00000
119 0.8475 0.00000
120 0.8701 0.00000
121 0.9147 0.00000
122 0.9251 0.00000
123 0.9529 0.00000
124 1.0604 0.00000
125 1.0794 0.00000
126 1.0847 0.00000
127 1.1013 0.00000
128 1.1273 0.00000
129 1.1580 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.238 -3.064 0.102 0.203 -0.040 0.015 0.032 -0.007
-3.064 1.325 -0.077 -0.160 0.038 -0.008 -0.018 0.004
0.102 -0.077 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
-0.040 0.038 -0.004 0.001 1.598 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
-0.007 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 4950.68251 4286.96470 5616.29066 690.16038 -458.18008 1320.66736
Hartree 6909.91615 6428.73821 7872.71189 588.07553 -385.89130 1261.83016
E(xc) -723.88108 -724.31008 -724.05528 0.27766 -0.29142 0.02983
Local -13851.71643-12705.40381-15456.19095 -1270.64993 821.87894 -2584.24107
n-local -65.42580 -63.02625 -64.70051 -0.20090 -0.41257 -1.50100
augment 10.95430 10.21155 10.07208 -0.34090 1.48203 -0.02259
Kinetic 2747.17616 2743.01381 2722.61011 -6.92223 21.51165 4.70351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5314531 -11.0491274 -10.4992650 0.3996172 0.0972511 1.4662041
in kB -1.6967865 -1.9669624 -1.8690760 0.0711397 0.0173126 0.2610132
external PRESSURE = -1.8442750 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 -.308E+02 -.106E+03 -.996E+02 0.295E+02 0.103E+03 -.118E+01 0.138E+01 0.329E+01 -.106E-03 -.228E-04 -.351E-04
0.598E+02 0.183E+03 0.281E+02 -.595E+02 -.180E+03 -.279E+02 -.311E+00 -.301E+01 -.275E+00 -.556E-04 -.278E-04 -.303E-04
0.156E+03 0.112E+03 0.248E+02 -.154E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.248E+00 -.375E-04 0.281E-04 0.785E-05
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0.554E+02 -.680E+02 -.102E+03 -.528E+02 0.668E+02 0.100E+03 -.232E+01 0.109E+01 0.171E+01 0.240E-03 -.119E-03 0.171E-03
0.510E+02 -.153E+03 -.634E+02 -.488E+02 0.151E+03 0.621E+02 -.220E+01 0.166E+01 0.124E+01 0.802E-04 -.155E-03 0.290E-04
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0.119E+03 0.230E+02 -.219E+02 -.119E+03 -.258E+02 0.235E+02 0.132E+00 0.287E+01 -.163E+01 -.280E-04 -.607E-04 -.172E-05
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0.489E+02 0.105E+03 0.907E+02 -.506E+02 -.106E+03 -.924E+02 0.176E+01 0.422E+00 0.161E+01 -.742E-05 0.346E-03 0.474E-03
0.677E+02 0.115E+03 -.104E+03 -.694E+02 -.115E+03 0.106E+03 0.151E+01 0.192E+00 -.188E+01 0.308E-03 0.259E-04 0.436E-03
-.820E+02 -.657E+02 0.262E+03 0.118E+03 0.632E+02 -.272E+03 -.361E+02 0.249E+01 0.104E+02 -.643E-04 -.203E-04 -.960E-04
0.812E+02 -.557E+02 -.103E+03 -.881E+02 0.528E+02 0.121E+03 0.692E+01 0.288E+01 -.177E+02 -.118E-03 -.334E-04 -.385E-04
0.677E+02 -.111E+03 0.243E+03 -.340E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 -.474E-04 -.880E-04 -.731E-05
0.237E+03 -.228E+03 -.516E+02 -.221E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 -.768E-04 -.111E-03 0.949E-04
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0.359E+01 0.505E+02 -.629E+01 -.373E+01 -.522E+02 0.671E+01 0.181E+00 0.165E+01 -.424E+00 0.101E-03 -.473E-04 0.214E-04
0.102E+03 0.415E+02 -.205E+03 -.101E+03 -.568E+02 0.208E+03 -.111E+01 0.152E+02 -.313E+01 0.799E-04 0.858E-04 0.341E-04
0.387E+02 -.118E+03 0.777E+02 -.520E+02 0.118E+03 -.820E+02 0.128E+02 -.221E+00 0.398E+01 0.184E-03 0.109E-03 0.789E-04
-.481E+02 0.134E+03 -.225E+00 0.470E+02 -.135E+03 0.512E+00 0.108E+01 0.812E+00 -.155E+00 0.180E-03 0.114E-03 0.736E-03
-.732E+02 0.808E+02 -.214E+03 0.600E+02 -.860E+02 0.220E+03 0.133E+02 0.526E+01 -.566E+01 0.124E-03 -.221E-04 0.478E-03
-.761E+02 0.186E+03 0.101E+03 0.622E+02 -.187E+03 -.107E+03 0.138E+02 0.126E+01 0.597E+01 0.987E-04 0.334E-03 0.444E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.304E-04 0.232E-05 -.124E-05
0.979E+01 -.737E+02 -.428E+02 -.866E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.259E-04 -.194E-05 0.119E-05
0.461E+02 -.461E+02 0.775E+02 -.522E+02 0.494E+02 -.814E+02 0.615E+01 -.333E+01 0.394E+01 0.256E-06 -.101E-04 -.225E-05
0.272E+02 0.632E+02 -.495E+02 -.279E+02 -.655E+02 0.543E+02 0.716E+00 0.228E+01 -.482E+01 -.125E-04 -.147E-04 -.132E-04
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0.499E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.805E-05 -.112E-04 -.564E-05
0.722E+02 0.144E+02 0.468E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.111E-04 0.181E-05 -.218E-05
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.147E-04 0.576E-05 0.111E-04
0.342E+01 0.677E+02 0.277E+02 -.165E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.103E-04 0.273E-05 -.269E-05
0.647E+02 -.602E+02 0.933E+02 -.692E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 -.351E-05 -.141E-04 -.325E-05
0.113E+03 0.311E+00 -.450E+02 -.121E+03 -.218E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 -.474E-04 -.240E-04 0.357E-04
-.108E+02 -.344E+02 0.491E+02 0.118E+02 0.353E+02 -.519E+02 -.102E+01 -.861E+00 0.286E+01 0.981E-05 0.216E-04 -.196E-04
0.964E+01 -.629E+02 -.272E+02 -.970E+01 0.653E+02 0.291E+02 0.615E-01 -.244E+01 -.189E+01 0.657E-05 0.318E-04 0.511E-05
-.877E+01 0.416E+02 -.872E+01 0.103E+02 -.437E+02 0.103E+02 -.147E+01 0.214E+01 -.160E+01 0.779E-04 -.295E-04 0.631E-04
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0.273E+02 0.602E+02 -.183E+01 -.292E+02 -.622E+02 0.586E+00 0.194E+01 0.204E+01 0.124E+01 0.247E-05 -.431E-04 -.222E-04
-.147E+02 0.445E+02 -.327E+02 0.172E+02 -.459E+02 0.340E+02 -.246E+01 0.146E+01 -.124E+01 0.881E-04 -.389E-04 0.313E-04
0.870E+02 -.191E+02 -.265E+02 -.938E+02 0.213E+02 0.254E+02 0.674E+01 -.224E+01 0.112E+01 -.941E-04 0.399E-04 -.668E-05
-.176E+02 -.431E+02 -.793E+02 0.210E+02 0.473E+02 0.840E+02 -.338E+01 -.419E+01 -.473E+01 0.774E-04 0.672E-04 0.853E-04
-.353E+02 -.384E+02 0.733E+02 0.401E+02 0.405E+02 -.782E+02 -.478E+01 -.215E+01 0.496E+01 -.361E-04 -.110E-04 0.851E-04
0.959E+01 -.546E+02 -.591E+02 -.874E+01 0.578E+02 0.653E+02 -.117E+01 -.322E+01 -.639E+01 0.313E-04 -.428E-04 -.814E-04
-.218E+02 -.109E+02 -.861E+02 0.212E+02 0.110E+02 0.913E+02 0.552E+00 -.103E+00 -.523E+01 -.404E-05 -.482E-04 0.213E-04
-.950E+02 0.158E+02 -.786E+01 0.999E+02 -.176E+02 0.701E+01 -.489E+01 0.182E+01 0.844E+00 -.198E-04 -.365E-04 0.151E-04
-.378E+02 -.636E+02 0.753E+02 0.408E+02 0.705E+02 -.782E+02 -.298E+01 -.689E+01 0.288E+01 0.211E-04 -.168E-04 0.735E-05
0.111E+02 -.554E+01 -.838E+02 -.111E+02 0.458E+01 0.891E+02 0.287E-01 0.101E+01 -.526E+01 0.581E-04 -.571E-04 0.684E-04
0.305E+02 0.240E+02 -.625E+00 -.333E+02 -.277E+02 -.153E+01 0.325E+01 0.371E+01 0.238E+01 0.597E-04 -.228E-04 0.471E-04
0.365E+02 -.700E+02 -.122E+02 -.386E+02 0.749E+02 0.115E+02 0.209E+01 -.483E+01 0.754E+00 0.490E-04 -.157E-04 0.311E-04
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.875E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 0.143E-04 -.450E-04 0.101E-04
0.350E+01 -.361E+02 -.737E+02 -.326E+01 0.367E+02 0.790E+02 -.232E+00 -.560E+00 -.533E+01 0.134E-04 -.352E-04 0.213E-04
0.613E+02 -.161E+02 -.416E+00 -.660E+02 0.138E+02 -.689E+00 0.474E+01 0.232E+01 0.111E+01 0.283E-04 -.307E-04 0.102E-04
-.364E+02 -.893E+02 0.870E+02 0.385E+02 0.956E+02 -.921E+02 -.206E+01 -.627E+01 0.505E+01 0.805E-05 -.306E-04 -.151E-04
-.379E+02 -.905E+02 -.710E+02 0.382E+02 0.966E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.108E-04 -.158E-04 0.291E-04
-.481E+02 0.154E+02 0.516E+02 0.489E+02 -.155E+02 -.546E+02 -.725E+00 0.163E+00 0.298E+01 0.212E-04 0.297E-04 0.604E-04
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.244E+01 0.846E+00 -.170E+01 -.324E-04 -.286E-06 0.102E-03
0.361E+02 0.460E+02 0.603E+00 -.387E+02 -.473E+02 0.379E+00 0.262E+01 0.134E+01 -.979E+00 0.100E-04 0.275E-04 0.102E-03
0.549E+01 0.270E+01 0.538E+02 -.603E+01 -.905E+00 -.563E+02 0.538E+00 -.178E+01 0.249E+01 0.201E-04 0.441E-04 0.333E-04
0.338E+02 -.111E+01 -.302E+02 -.361E+02 0.311E+01 0.304E+02 0.233E+01 -.201E+01 -.176E+00 0.123E-03 -.445E-04 0.101E-03
0.171E+02 0.586E+02 -.256E+02 -.182E+02 -.615E+02 0.260E+02 0.111E+01 0.286E+01 -.379E+00 0.745E-04 0.647E-04 0.950E-04
-.299E+02 -.576E+02 -.559E+02 0.312E+02 0.645E+02 0.576E+02 -.133E+01 -.689E+01 -.167E+01 0.164E-04 -.583E-04 0.415E-04
-.770E+02 0.577E+02 -.452E+02 0.827E+02 -.618E+02 0.467E+02 -.569E+01 0.416E+01 -.147E+01 -.192E-04 0.324E-04 0.402E-04
-.711E+02 0.122E+02 0.651E+02 0.763E+02 -.106E+02 -.699E+02 -.515E+01 -.153E+01 0.477E+01 0.119E-03 0.942E-04 -.408E-04
-.359E+02 0.838E+02 -.329E+02 0.378E+02 -.891E+02 0.371E+02 -.195E+01 0.538E+01 -.430E+01 0.438E-04 -.345E-04 0.173E-03
-----------------------------------------------------------------------------------------------
0.399E+02 -.593E+02 -.322E+02 -.853E-13 0.441E-12 -.568E-13 -.399E+02 0.592E+02 0.322E+02 0.219E-02 -.101E-02 0.506E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46225 10.53599 4.89833 -0.007275 0.006134 -0.001352
8.02122 7.93273 4.16542 -0.002065 0.006662 0.000124
4.11527 9.11194 3.41706 -0.008010 0.000202 -0.001764
19.34365 12.78009 7.29226 0.009230 -0.016384 -0.018789
16.44588 11.62616 7.30865 0.320467 -0.051098 0.298743
17.84538 15.52184 7.28996 0.004582 0.011081 -0.003284
8.08049 9.79669 4.27057 0.000080 0.000545 0.009480
5.06107 10.70650 3.68378 0.000937 -0.008019 -0.009673
10.82378 10.78024 5.41156 0.019457 -0.003615 0.010905
13.49962 9.49161 5.42361 -0.186880 0.008118 -0.113361
11.25459 8.43837 7.27808 -0.032169 0.038306 0.040685
18.15888 11.50327 6.57323 0.036089 0.013219 0.091224
19.27261 14.51281 6.61923 0.023520 0.008567 0.006893
19.06825 8.45094 6.51893 -0.032834 -0.045665 -0.038785
17.12146 6.42312 5.46305 0.057199 -0.109050 -0.032330
16.96856 7.34119 8.38856 -0.151087 -0.022109 -0.223136
8.45920 10.46097 2.80448 -0.015163 -0.015884 -0.007812
9.27880 10.20204 5.33586 0.007678 0.011657 -0.011156
5.79617 11.22235 2.26922 0.000569 0.013513 -0.000039
4.00071 11.92986 4.08621 -0.004409 -0.021621 0.010588
18.09091 11.66885 4.92854 -0.043560 -0.014488 -0.021154
18.74944 10.00809 6.93729 0.000910 0.043809 0.010588
19.14300 14.29817 4.96247 0.015379 -0.014851 -0.010666
20.70202 15.33995 6.85439 -0.027903 -0.004113 0.000848
11.86616 9.52210 6.03609 0.044299 0.004729 -0.009098
10.38120 9.19504 8.55918 0.007934 -0.016749 -0.005937
14.15878 11.08629 5.51640 -0.492729 -0.123082 -0.276595
17.70816 7.40701 6.79065 0.035656 0.056810 0.133221
18.02436 7.71618 9.69249 0.093548 0.021819 0.049277
18.17300 5.16918 4.90414 -0.039330 0.023107 0.001110
6.11369 9.96414 5.77594 0.003082 0.001018 -0.009004
6.69666 11.55277 5.26137 0.006576 -0.000932 -0.006061
7.69172 10.86069 2.34336 0.006734 -0.000237 -0.004072
7.86655 7.47406 5.15374 0.000995 -0.004309 -0.006444
8.97300 7.55329 3.76345 -0.000006 -0.007956 0.005984
7.21794 7.59081 3.49473 0.001871 0.001351 0.006427
3.31960 9.23516 2.66634 -0.001006 0.004909 -0.001042
3.64928 8.75664 4.34962 -0.002743 0.001719 0.002897
4.78750 8.31597 3.06267 0.000449 -0.001664 0.000279
5.24185 11.68459 1.62060 -0.000153 -0.002066 0.007100
3.14940 11.68231 4.47783 0.004778 -0.002881 0.001273
11.31574 11.18001 4.06254 -0.006041 0.002406 0.015726
10.78984 11.95796 6.32793 0.000272 -0.008217 -0.008615
14.21992 8.44302 6.21285 0.014419 0.025348 -0.001945
13.56262 9.14510 3.97132 0.015385 -0.010492 0.015958
10.31003 7.45497 6.67421 0.003979 -0.000462 -0.001718
12.43861 7.75368 7.86785 0.008044 -0.005250 -0.006686
9.43250 9.52424 8.39518 0.005127 0.000567 -0.000985
10.86192 9.80233 9.21967 -0.014021 -0.004810 -0.013641
14.84453 11.38457 4.82547 0.007412 0.024943 0.001305
14.33328 11.52876 6.41583 -0.317360 0.049298 -0.254166
19.21946 12.81089 8.38839 -0.000066 -0.001139 -0.001792
20.36547 12.40359 7.10535 0.001904 0.014492 0.000448
18.45988 12.51610 4.60150 0.009359 0.019127 -0.008916
16.45130 11.42666 8.39085 0.054105 0.043552 0.033900
15.78346 10.88725 6.83200 0.508688 -0.023077 0.225914
16.01325 12.62564 7.14640 0.028183 0.033530 0.016928
17.82300 16.53062 6.84939 -0.003078 -0.002594 -0.001177
17.90732 15.63233 8.38392 -0.001617 0.001082 0.005094
16.88353 15.03848 7.06196 -0.005163 0.004448 0.001837
19.38456 15.04567 4.39317 0.003217 0.004476 -0.006315
20.71189 16.04096 7.52363 -0.000064 0.000520 -0.002042
19.41463 8.34961 5.06797 0.003061 0.007359 0.004099
20.24356 8.04322 7.34069 0.009378 0.007580 0.015188
15.86838 5.78239 5.95641 0.003257 0.013620 0.003778
16.87679 7.28009 4.26939 -0.003889 0.012441 -0.000127
15.85289 8.32899 8.48094 0.018866 -0.007567 0.041579
16.45188 5.95316 8.56384 0.011464 -0.005261 0.025677
18.22195 8.68801 9.91694 -0.005179 0.011506 0.015908
18.83478 7.13401 9.88883 0.016866 -0.010593 0.020789
18.91160 5.39016 4.24043 -0.008516 0.003107 0.001369
18.45969 4.41361 5.52290 -0.012688 0.009558 -0.013464
-----------------------------------------------------------------------------------
total drift: 0.001771 -0.039025 -0.026751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2264344504 eV
energy without entropy= -383.2669606280 energy(sigma->0) = -383.23994318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
5 0.674 1.510 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.678 0.984 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.235 0.014 3.212
27 0.965 2.239 0.014 3.219
28 0.974 2.196 0.006 3.176
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
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 0.151 0.001 0.000 0.152
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 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 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 0.161 0.002 0.000 0.163
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 0.153 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 0.152
68 0.152 0.001 0.000 0.152
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 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 714.540
User time (sec): 644.620
System time (sec): 69.920
Elapsed time (sec): 716.462
Maximum memory used (kb): 1304788.
Average memory used (kb): N/A
Minor page faults: 374081
Major page faults: 0
Voluntary context switches: 12487