iterations/neb0_image06_iter8_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 23:55:05
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.489- 55 1.09 56 1.09 57 1.11 12 1.85
6 0.595 0.776 0.486- 58 1.10 60 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 1.67 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 0.449 0.474 0.361- 45 1.48 44 1.51 27 1.72 25 1.73
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.439- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.642 0.726 0.441- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.565 0.367 0.558- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.310 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.67
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.583 0.328- 54 0.98 12 1.66
22 0.625 0.501 0.462- 12 1.64 14 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 1.66
25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.470 0.554 0.365- 51 1.02 50 1.02 10 1.72
28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.73
30 0.606 0.258 0.327- 72 1.02 71 1.02 15 1.72
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 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 1.51
45 0.452 0.457 0.265- 10 1.48
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.476 0.577 0.425- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.561- 5 1.09
56 0.529 0.544 0.458- 5 1.09
57 0.534 0.631 0.477- 5 1.11
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 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)
0.215524570 0.526811000 0.326736510
0.267518120 0.396654550 0.277931370
0.137285180 0.455555330 0.228009090
0.644739830 0.639029530 0.485819430
0.549594860 0.581814130 0.489471930
0.594724070 0.776157860 0.485767630
0.269467390 0.489819810 0.284988020
0.168837400 0.535240920 0.245706520
0.360988990 0.539002070 0.361055830
0.449241390 0.474008960 0.360648450
0.375219190 0.422034550 0.485731670
0.605565790 0.575319520 0.438602020
0.642340230 0.725655030 0.441066030
0.635411060 0.422477760 0.434353020
0.570742030 0.320848000 0.363992760
0.565191700 0.367096570 0.558306740
0.282049040 0.522855140 0.187140450
0.309505690 0.510180900 0.355852010
0.193363900 0.561188330 0.151545460
0.133508440 0.596296360 0.272725450
0.602639720 0.583482290 0.328405120
0.624905030 0.500522440 0.462272900
0.638066400 0.714846610 0.330505150
0.689830530 0.767048530 0.456771330
0.395646060 0.476083630 0.402712270
0.346145040 0.459682120 0.570864410
0.469868810 0.554360890 0.364764720
0.590216090 0.370471900 0.452847160
0.600678780 0.385799130 0.645677230
0.605602160 0.258420610 0.326604070
0.203937840 0.498185740 0.385198220
0.223395250 0.577619820 0.350911950
0.256543380 0.543024380 0.156372580
0.262358690 0.373636870 0.343739930
0.299230230 0.377575810 0.251189900
0.240739940 0.379529250 0.233266990
0.110777680 0.461775830 0.177954670
0.121763470 0.437825970 0.290223570
0.159712990 0.415765200 0.204406400
0.174845750 0.584210630 0.108300360
0.105105960 0.584042360 0.298795220
0.377298870 0.558993850 0.271226790
0.359807300 0.597810050 0.422016160
0.474154320 0.422495640 0.414223390
0.452273960 0.457027870 0.264877840
0.343837270 0.372760770 0.445159430
0.414772210 0.387650700 0.524649670
0.314583240 0.476180290 0.559889250
0.362137420 0.490068880 0.614758500
0.494633240 0.569086280 0.322291490
0.475882250 0.576597620 0.424606170
0.640517480 0.640553620 0.558916860
0.678765860 0.620321170 0.473461700
0.615191750 0.625843140 0.306541320
0.548619800 0.571634340 0.560663920
0.528818740 0.543925140 0.457749730
0.534004440 0.631061600 0.476605630
0.593945210 0.826568680 0.456372390
0.596764400 0.781655190 0.558738870
0.562635180 0.752000660 0.470600120
0.646027690 0.752317490 0.292604000
0.690259030 0.802076320 0.501325760
0.647018460 0.417552570 0.337609900
0.674670530 0.402267310 0.489228920
0.528847970 0.289241630 0.396896670
0.562418730 0.364069400 0.284487480
0.528294880 0.416492920 0.565571540
0.548278490 0.297580310 0.570882110
0.607268210 0.434557100 0.661059400
0.627838370 0.356624860 0.659245180
0.630177170 0.269557960 0.282494540
0.615106730 0.220773280 0.367818830
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)
0.21552457 0.52681100 0.32673651
0.26751812 0.39665455 0.27793137
0.13728518 0.45555533 0.22800909
0.64473983 0.63902953 0.48581943
0.54959486 0.58181413 0.48947193
0.59472407 0.77615786 0.48576763
0.26946739 0.48981981 0.28498802
0.16883740 0.53524092 0.24570652
0.36098899 0.53900207 0.36105583
0.44924139 0.47400896 0.36064845
0.37521919 0.42203455 0.48573167
0.60556579 0.57531952 0.43860202
0.64234023 0.72565503 0.44106603
0.63541106 0.42247776 0.43435302
0.57074203 0.32084800 0.36399276
0.56519170 0.36709657 0.55830674
0.28204904 0.52285514 0.18714045
0.30950569 0.51018090 0.35585201
0.19336390 0.56118833 0.15154546
0.13350844 0.59629636 0.27272545
0.60263972 0.58348229 0.32840512
0.62490503 0.50052244 0.46227290
0.63806640 0.71484661 0.33050515
0.68983053 0.76704853 0.45677133
0.39564606 0.47608363 0.40271227
0.34614504 0.45968212 0.57086441
0.46986881 0.55436089 0.36476472
0.59021609 0.37047190 0.45284716
0.60067878 0.38579913 0.64567723
0.60560216 0.25842061 0.32660407
0.20393784 0.49818574 0.38519822
0.22339525 0.57761982 0.35091195
0.25654338 0.54302438 0.15637258
0.26235869 0.37363687 0.34373993
0.29923023 0.37757581 0.25118990
0.24073994 0.37952925 0.23326699
0.11077768 0.46177583 0.17795467
0.12176347 0.43782597 0.29022357
0.15971299 0.41576520 0.20440640
0.17484575 0.58421063 0.10830036
0.10510596 0.58404236 0.29879522
0.37729887 0.55899385 0.27122679
0.35980730 0.59781005 0.42201616
0.47415432 0.42249564 0.41422339
0.45227396 0.45702787 0.26487784
0.34383727 0.37276077 0.44515943
0.41477221 0.38765070 0.52464967
0.31458324 0.47618029 0.55988925
0.36213742 0.49006888 0.61475850
0.49463324 0.56908628 0.32229149
0.47588225 0.57659762 0.42460617
0.64051748 0.64055362 0.55891686
0.67876586 0.62032117 0.47346170
0.61519175 0.62584314 0.30654132
0.54861980 0.57163434 0.56066392
0.52881874 0.54392514 0.45774973
0.53400444 0.63106160 0.47660563
0.59394521 0.82656868 0.45637239
0.59676440 0.78165519 0.55873887
0.56263518 0.75200066 0.47060012
0.64602769 0.75231749 0.29260400
0.69025903 0.80207632 0.50132576
0.64701846 0.41755257 0.33760990
0.67467053 0.40226731 0.48922892
0.52884797 0.28924163 0.39689667
0.56241873 0.36406940 0.28448748
0.52829488 0.41649292 0.56557154
0.54827849 0.29758031 0.57088211
0.60726821 0.43455710 0.66105940
0.62783837 0.35662486 0.65924518
0.63017717 0.26955796 0.28249454
0.61510673 0.22077328 0.36781883
position of ions in cartesian coordinates (Angst):
6.46573710 10.53622000 4.90104765
8.02554360 7.93309100 4.16897055
4.11855540 9.11110660 3.42013635
19.34219490 12.78059060 7.28729145
16.48784580 11.63628260 7.34207895
17.84172210 15.52315720 7.28651445
8.08402170 9.79639620 4.27482030
5.06512200 10.70481840 3.68559780
10.82966970 10.78004140 5.41583745
13.47724170 9.48017920 5.40972675
11.25657570 8.44069100 7.28597505
18.16697370 11.50639040 6.57903030
19.27020690 14.51310060 6.61599045
19.06233180 8.44955520 6.51529530
17.12226090 6.41696000 5.45989140
16.95575100 7.34193140 8.37460110
8.46147120 10.45710280 2.80710675
9.28517070 10.20361800 5.33778015
5.80091700 11.22376660 2.27318190
4.00525320 11.92592720 4.09088175
18.07919160 11.66964580 4.92607680
18.74715090 10.01044880 6.93409350
19.14199200 14.29693220 4.95757725
20.69491590 15.34097060 6.85156995
11.86938180 9.52167260 6.04068405
10.38435120 9.19364240 8.56296615
14.09606430 11.08721780 5.47147080
17.70648270 7.40943800 6.79270740
18.02036340 7.71598260 9.68515845
18.16806480 5.16841220 4.89906105
6.11813520 9.96371480 5.77797330
6.70185750 11.55239640 5.26367925
7.69630140 10.86048760 2.34558870
7.87076070 7.47273740 5.15609895
8.97690690 7.55151620 3.76784850
7.22219820 7.59058500 3.49900485
3.32333040 9.23551660 2.66932005
3.65290410 8.75651940 4.35335355
4.79138970 8.31530400 3.06609600
5.24537250 11.68421260 1.62450540
3.15317880 11.68084720 4.48192830
11.31896610 11.17987700 4.06840185
10.79421900 11.95620100 6.33024240
14.22462960 8.44991280 6.21335085
13.56821880 9.14055740 3.97316760
10.31511810 7.45521540 6.67739145
12.44316630 7.75301400 7.86974505
9.43749720 9.52360580 8.39833875
10.86412260 9.80137760 9.22137750
14.83899720 11.38172560 4.83437235
14.27646750 11.53195240 6.36909255
19.21552440 12.81107240 8.38375290
20.36297580 12.40642340 7.10192550
18.45575250 12.51686280 4.59811980
16.45859400 11.43268680 8.40995880
15.86456220 10.87850280 6.86624595
16.02013320 12.62123200 7.14908445
17.81835630 16.53137360 6.84558585
17.90293200 15.63310380 8.38108305
16.87905540 15.04001320 7.05900180
19.38083070 15.04634980 4.38906000
20.70777090 16.04152640 7.51988640
19.41055380 8.35105140 5.06414850
20.24011590 8.04534620 7.33843380
15.86543910 5.78483260 5.95345005
16.87256190 7.28138800 4.26731220
15.84884640 8.32985840 8.48357310
16.44835470 5.95160620 8.56323165
18.21804630 8.69114200 9.91589100
18.83515110 7.13249720 9.88867770
18.90531510 5.39115920 4.23741810
18.45320190 4.41546560 5.51728245
--------------------------------------------------------------------------------------------------------
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 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 1424 (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) : 0.1451614E+04 (-0.4422837E+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 = 14861.70522224
-Hartree energ DENC = -20376.92439980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30306775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00333918
eigenvalues EBANDS = -1103.31687728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.61362591 eV
energy without entropy = 1451.61696510 energy(sigma->0) = 1451.61473897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223659E+04 (-0.1147558E+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 = 14861.70522224
-Hartree energ DENC = -20376.92439980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30306775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05461851
eigenvalues EBANDS = -2327.03378601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.95467488 eV
energy without entropy = 227.90005636 energy(sigma->0) = 227.93646870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5933432E+03 (-0.5900347E+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 = 14861.70522224
-Hartree energ DENC = -20376.92439980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30306775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03461699
eigenvalues EBANDS = -2920.35699190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.38853254 eV
energy without entropy = -365.42314953 energy(sigma->0) = -365.40007154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6784210E+02 (-0.6758889E+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 = 14861.70522224
-Hartree energ DENC = -20376.92439980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30306775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04003001
eigenvalues EBANDS = -2988.20450167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23062929 eV
energy without entropy = -433.27065930 energy(sigma->0) = -433.24397263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483335E+01 (-0.1480886E+01)
number of electron 184.0000039 magnetization
augmentation part 8.2876169 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42661E+01
rms(prec ) = 0.44283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -20376.92439980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30306775
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04038515
eigenvalues EBANDS = -2989.68819136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71396383 eV
energy without entropy = -434.75434899 energy(sigma->0) = -434.72742555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588035E+02 (-0.1483885E+02)
number of electron 184.0000023 magnetization
augmentation part 6.3898629 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -20805.47658199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.55927406
PAW double counting = 10141.02864372 -9995.54652552
entropy T*S EENTRO = 0.05397971
eigenvalues EBANDS = -2535.39932733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83360951 eV
energy without entropy = -388.88758921 energy(sigma->0) = -388.85160274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447561E+01 (-0.1329030E+01)
number of electron 184.0000022 magnetization
augmentation part 6.1014146 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -20948.53110702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.72385711
PAW double counting = 15057.23107031 -14912.47188941
entropy T*S EENTRO = 0.03902984
eigenvalues EBANDS = -2396.32393742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38604875 eV
energy without entropy = -385.42507860 energy(sigma->0) = -385.39905870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1444867E+01 (-0.2224166E+00)
number of electron 184.0000023 magnetization
augmentation part 6.1941361 magnetization
Broyden mixing:
rms(total) = 0.43828E+00 rms(broyden)= 0.43819E+00
rms(prec ) = 0.45828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.2297 1.0667 1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21022.45143929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.71470998
PAW double counting = 17298.44005809 -17153.89833349
entropy T*S EENTRO = 0.04274511
eigenvalues EBANDS = -2324.73584951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94118127 eV
energy without entropy = -383.98392638 energy(sigma->0) = -383.95542964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5405715E+00 (-0.1713951E+00)
number of electron 184.0000024 magnetization
augmentation part 6.1739270 magnetization
Broyden mixing:
rms(total) = 0.13611E+00 rms(broyden)= 0.13592E+00
rms(prec ) = 0.15464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
2.3080 1.0455 1.0455 0.8279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21103.48866424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70845823
PAW double counting = 18937.07186844 -18792.82428865
entropy T*S EENTRO = 0.03783515
eigenvalues EBANDS = -2246.85274649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40060973 eV
energy without entropy = -383.43844488 energy(sigma->0) = -383.41322144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7356338E-01 (-0.3445571E-01)
number of electron 184.0000024 magnetization
augmentation part 6.1571514 magnetization
Broyden mixing:
rms(total) = 0.10963E+00 rms(broyden)= 0.10947E+00
rms(prec ) = 0.12603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.2832 1.1797 0.8284 0.8284 0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21123.39180074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34175710
PAW double counting = 19079.04095564 -18934.78355887
entropy T*S EENTRO = 0.03879559
eigenvalues EBANDS = -2227.52012290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32704635 eV
energy without entropy = -383.36584194 energy(sigma->0) = -383.33997821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2370284E-01 (-0.1250439E-01)
number of electron 184.0000023 magnetization
augmentation part 6.1582808 magnetization
Broyden mixing:
rms(total) = 0.74381E-01 rms(broyden)= 0.74228E-01
rms(prec ) = 0.90692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
2.2746 1.3150 1.0204 1.0204 0.8916 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21131.70075812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46509280
PAW double counting = 19070.69109614 -18926.39852466
entropy T*S EENTRO = 0.04376145
eigenvalues EBANDS = -2219.35093896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30334351 eV
energy without entropy = -383.34710496 energy(sigma->0) = -383.31793066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2896506E-01 (-0.2998881E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1573471 magnetization
Broyden mixing:
rms(total) = 0.47729E-01 rms(broyden)= 0.47691E-01
rms(prec ) = 0.63466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.1060 2.1060 1.1234 1.1234 0.8050 0.7367 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21145.24912039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71802056
PAW double counting = 19078.72876109 -18934.39439014
entropy T*S EENTRO = 0.04936001
eigenvalues EBANDS = -2206.07393741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27437845 eV
energy without entropy = -383.32373846 energy(sigma->0) = -383.29083178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1886175E-01 (-0.3302548E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1536422 magnetization
Broyden mixing:
rms(total) = 0.60367E-01 rms(broyden)= 0.60241E-01
rms(prec ) = 0.70622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.2323 2.2323 1.0587 1.0587 0.9522 0.9522 0.4482 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21164.76226429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03634196
PAW double counting = 19056.05837979 -18911.67201578
entropy T*S EENTRO = 0.04850906
eigenvalues EBANDS = -2186.91139528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25551670 eV
energy without entropy = -383.30402576 energy(sigma->0) = -383.27168639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3514543E-02 (-0.3182336E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1518038 magnetization
Broyden mixing:
rms(total) = 0.35425E-01 rms(broyden)= 0.35236E-01
rms(prec ) = 0.46173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.2726 2.2726 1.1298 1.1298 0.9624 0.9624 0.6727 0.4145 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21172.49209293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15711437
PAW double counting = 19049.46264272 -18905.06541841
entropy T*S EENTRO = 0.05143856
eigenvalues EBANDS = -2179.31261431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25200216 eV
energy without entropy = -383.30344072 energy(sigma->0) = -383.26914834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1592745E-02 (-0.3463942E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1504381 magnetization
Broyden mixing:
rms(total) = 0.41390E-01 rms(broyden)= 0.41257E-01
rms(prec ) = 0.49287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.7265 2.7265 1.1553 1.1553 1.0396 1.0396 0.8575 0.4532 0.3661 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21180.74223295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26921187
PAW double counting = 19039.97523001 -18895.56729909
entropy T*S EENTRO = 0.05159204
eigenvalues EBANDS = -2171.18702462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25359490 eV
energy without entropy = -383.30518694 energy(sigma->0) = -383.27079225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.9553380E-03 (-0.1325603E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1501206 magnetization
Broyden mixing:
rms(total) = 0.20611E-01 rms(broyden)= 0.20550E-01
rms(prec ) = 0.26156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
3.3206 2.5161 1.1161 1.1161 1.0632 1.0632 0.9526 0.6508 0.5235 0.3728
0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21193.82307399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43161642
PAW double counting = 19017.75428211 -18873.32146285
entropy T*S EENTRO = 0.05073304
eigenvalues EBANDS = -2158.29166212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25263957 eV
energy without entropy = -383.30337260 energy(sigma->0) = -383.26955058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5595533E-02 (-0.5634977E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1490003 magnetization
Broyden mixing:
rms(total) = 0.22425E-01 rms(broyden)= 0.22331E-01
rms(prec ) = 0.26935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
3.5115 2.4845 1.2691 1.2691 1.0130 1.0130 1.0646 0.8546 0.4788 0.4788
0.3923 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21200.03043044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49145008
PAW double counting = 19008.47787108 -18864.03978204
entropy T*S EENTRO = 0.04875796
eigenvalues EBANDS = -2152.15302957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25823510 eV
energy without entropy = -383.30699305 energy(sigma->0) = -383.27448775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9827028E-02 (-0.2349944E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1490718 magnetization
Broyden mixing:
rms(total) = 0.11339E-01 rms(broyden)= 0.11289E-01
rms(prec ) = 0.14366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
4.1443 2.4192 1.8760 1.1546 1.1546 1.0823 1.0823 0.7618 0.7618 0.5417
0.5417 0.3850 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21206.42870460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53265713
PAW double counting = 19003.30722248 -18858.86827719
entropy T*S EENTRO = 0.04978957
eigenvalues EBANDS = -2145.80767735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26806213 eV
energy without entropy = -383.31785170 energy(sigma->0) = -383.28465865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8226789E-02 (-0.1601198E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1490102 magnetization
Broyden mixing:
rms(total) = 0.62434E-02 rms(broyden)= 0.62326E-02
rms(prec ) = 0.82110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
5.2411 2.5631 2.3084 1.1623 1.1623 0.9671 0.9671 1.0977 1.0977 0.8655
0.5115 0.5115 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21212.10798190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56302970
PAW double counting = 18999.14382154 -18854.70227653
entropy T*S EENTRO = 0.04951563
eigenvalues EBANDS = -2140.16932518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27628892 eV
energy without entropy = -383.32580454 energy(sigma->0) = -383.29279413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9246423E-02 (-0.1313981E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1490755 magnetization
Broyden mixing:
rms(total) = 0.47750E-02 rms(broyden)= 0.47576E-02
rms(prec ) = 0.58138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
6.2162 2.7046 2.3539 1.4188 1.1762 1.1762 1.0930 1.0930 0.8589 0.8589
0.7323 0.5085 0.5085 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21216.02754089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56904740
PAW double counting = 18996.88243001 -18852.43926770
entropy T*S EENTRO = 0.04997081
eigenvalues EBANDS = -2136.26710281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28553534 eV
energy without entropy = -383.33550615 energy(sigma->0) = -383.30219228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4493700E-02 (-0.4510290E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1488838 magnetization
Broyden mixing:
rms(total) = 0.46188E-02 rms(broyden)= 0.46055E-02
rms(prec ) = 0.52706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
6.2532 2.8015 2.4597 1.2991 1.2991 1.2004 1.0511 1.0511 0.8837 0.8837
0.7186 0.7186 0.5081 0.5081 0.3868 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21217.23204834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56819608
PAW double counting = 18998.69211076 -18854.24830466
entropy T*S EENTRO = 0.04994557
eigenvalues EBANDS = -2135.06685628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29002904 eV
energy without entropy = -383.33997460 energy(sigma->0) = -383.30667756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2623150E-02 (-0.9571432E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1487734 magnetization
Broyden mixing:
rms(total) = 0.39707E-02 rms(broyden)= 0.39692E-02
rms(prec ) = 0.46107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
6.7690 3.2182 2.2766 1.8700 1.3558 1.3558 1.0844 1.0844 1.0153 1.0153
0.8248 0.8248 0.7382 0.5071 0.5071 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21217.55298333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56620577
PAW double counting = 19002.98120833 -18858.53827751
entropy T*S EENTRO = 0.04998986
eigenvalues EBANDS = -2134.74572314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29265219 eV
energy without entropy = -383.34264204 energy(sigma->0) = -383.30931547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4990967E-02 (-0.4448973E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1488057 magnetization
Broyden mixing:
rms(total) = 0.26718E-02 rms(broyden)= 0.26522E-02
rms(prec ) = 0.30399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
7.3006 3.7255 2.3890 2.3890 1.0073 1.0073 1.1813 1.1813 1.1443 1.1443
1.0629 0.7893 0.7893 0.7197 0.5072 0.5072 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.08568124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55444594
PAW double counting = 19007.62933135 -18863.18587484
entropy T*S EENTRO = 0.04963274
eigenvalues EBANDS = -2134.20642495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29764316 eV
energy without entropy = -383.34727590 energy(sigma->0) = -383.31418740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1545440E-02 (-0.8325226E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1487233 magnetization
Broyden mixing:
rms(total) = 0.20903E-02 rms(broyden)= 0.20895E-02
rms(prec ) = 0.22798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
7.5404 3.9606 2.4115 2.4115 1.3191 1.3191 1.0114 1.0114 1.1212 1.1212
0.8561 0.8561 0.8724 0.8724 0.7044 0.5073 0.5073 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.31619154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55330946
PAW double counting = 19008.95247234 -18864.50889767
entropy T*S EENTRO = 0.04969658
eigenvalues EBANDS = -2133.97650560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29918859 eV
energy without entropy = -383.34888517 energy(sigma->0) = -383.31575412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5981745E-03 (-0.1811113E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1487238 magnetization
Broyden mixing:
rms(total) = 0.12434E-02 rms(broyden)= 0.12414E-02
rms(prec ) = 0.13909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
7.8100 4.3532 2.5153 2.5153 1.1475 1.1475 1.3193 1.3193 1.1396 1.1396
1.1555 0.9639 0.9639 0.8122 0.8122 0.7075 0.5072 0.5072 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.37654075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55188630
PAW double counting = 19008.15828914 -18863.71467406
entropy T*S EENTRO = 0.04977804
eigenvalues EBANDS = -2133.91545328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29978677 eV
energy without entropy = -383.34956480 energy(sigma->0) = -383.31637945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7210477E-03 (-0.4633126E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1486181 magnetization
Broyden mixing:
rms(total) = 0.60797E-03 rms(broyden)= 0.60373E-03
rms(prec ) = 0.70292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5884
7.9135 4.6590 2.5450 2.5450 1.7896 1.1335 1.1335 1.3333 1.1481 1.1481
1.1641 0.9181 0.9181 0.8835 0.8050 0.8050 0.7254 0.5071 0.5071 0.3869
0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.43787625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55146103
PAW double counting = 19007.08478004 -18862.64118264
entropy T*S EENTRO = 0.04978603
eigenvalues EBANDS = -2133.85440386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30050782 eV
energy without entropy = -383.35029384 energy(sigma->0) = -383.31710316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2917622E-03 (-0.5727351E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1486139 magnetization
Broyden mixing:
rms(total) = 0.54626E-03 rms(broyden)= 0.54597E-03
rms(prec ) = 0.61492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
8.2896 5.0708 2.7364 2.7364 2.0810 1.4383 1.1625 1.1625 1.2459 1.0692
1.0692 1.0128 1.0128 0.8972 0.8972 0.8119 0.8119 0.7198 0.5071 0.5071
0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.46109104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55108592
PAW double counting = 19006.34327251 -18861.89979232
entropy T*S EENTRO = 0.04978134
eigenvalues EBANDS = -2133.83098383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30079958 eV
energy without entropy = -383.35058092 energy(sigma->0) = -383.31739336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1947834E-03 (-0.7429958E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1486550 magnetization
Broyden mixing:
rms(total) = 0.57226E-03 rms(broyden)= 0.57161E-03
rms(prec ) = 0.62479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
8.4110 5.4122 2.8709 2.3937 2.1182 2.1182 1.1857 1.1857 1.2438 1.1146
1.1146 0.9916 0.9916 0.9584 0.8762 0.8762 0.8466 0.8466 0.7193 0.3869
0.3869 0.5072 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.49345494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55102351
PAW double counting = 19005.88188499 -18861.43835091
entropy T*S EENTRO = 0.04980846
eigenvalues EBANDS = -2133.79883332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30099436 eV
energy without entropy = -383.35080283 energy(sigma->0) = -383.31759718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7507578E-04 (-0.2685338E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1486555 magnetization
Broyden mixing:
rms(total) = 0.29895E-03 rms(broyden)= 0.29826E-03
rms(prec ) = 0.34242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
8.5731 5.7950 3.2977 2.4300 2.4300 1.8904 1.1828 1.1828 1.3142 1.3142
1.0435 1.0435 1.0412 1.0412 0.9564 0.9564 0.3869 0.3869 0.5072 0.5072
0.8124 0.8124 0.8566 0.7166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.51018185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55124382
PAW double counting = 19006.29982566 -18861.85636486
entropy T*S EENTRO = 0.04980160
eigenvalues EBANDS = -2133.78232164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30106944 eV
energy without entropy = -383.35087104 energy(sigma->0) = -383.31766997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6281781E-04 (-0.2634360E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1486560 magnetization
Broyden mixing:
rms(total) = 0.14036E-03 rms(broyden)= 0.13853E-03
rms(prec ) = 0.15606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
8.6200 6.0166 3.4606 2.4405 2.4405 1.7477 1.7477 1.1727 1.1727 1.1533
1.1533 1.2275 0.9892 0.9892 0.9795 0.9795 0.3869 0.3869 0.5072 0.5072
0.8129 0.8129 0.8631 0.8631 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.52108619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55121833
PAW double counting = 19006.11315154 -18861.66969247
entropy T*S EENTRO = 0.04977840
eigenvalues EBANDS = -2133.77142971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30113226 eV
energy without entropy = -383.35091066 energy(sigma->0) = -383.31772506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1543254E-04 (-0.7840815E-07)
number of electron 184.0000023 magnetization
augmentation part 6.1486573 magnetization
Broyden mixing:
rms(total) = 0.10672E-03 rms(broyden)= 0.10661E-03
rms(prec ) = 0.12141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
8.6976 6.2017 3.7626 2.4862 2.4862 2.1641 2.1641 1.1631 1.1631 1.1329
1.1329 1.1446 1.1446 1.0141 1.0141 1.0429 0.3869 0.3869 0.5072 0.5072
0.8823 0.8823 0.8088 0.8088 0.8390 0.7217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.52355683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55114975
PAW double counting = 19006.08965764 -18861.64617549
entropy T*S EENTRO = 0.04978077
eigenvalues EBANDS = -2133.76893138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30114769 eV
energy without entropy = -383.35092846 energy(sigma->0) = -383.31774128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1990353E-04 (-0.7818629E-07)
number of electron 184.0000023 magnetization
augmentation part 6.1486587 magnetization
Broyden mixing:
rms(total) = 0.11017E-03 rms(broyden)= 0.10994E-03
rms(prec ) = 0.12097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
8.7799 6.6016 4.1763 2.6150 2.4369 1.7404 1.5141 1.3567 1.3567 1.3284
1.3284 1.1564 1.1564 1.2107 0.9915 0.9915 0.3869 0.3869 0.5072 0.5072
0.8994 0.8994 0.8171 0.8171 0.8466 0.8466 0.7172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.53109139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55121614
PAW double counting = 19006.18010160 -18861.73660199
entropy T*S EENTRO = 0.04979018
eigenvalues EBANDS = -2133.76150997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30116759 eV
energy without entropy = -383.35095777 energy(sigma->0) = -383.31776432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6381069E-05 (-0.3207761E-07)
number of electron 184.0000023 magnetization
augmentation part 6.1486587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.70522224
-Hartree energ DENC = -21218.53334878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55121793
PAW double counting = 19006.23914648 -18861.79565506
entropy T*S EENTRO = 0.04978109
eigenvalues EBANDS = -2133.75924346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30117397 eV
energy without entropy = -383.35095506 energy(sigma->0) = -383.31776767
--------------------------------------------------------------------------------------------------------
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 -57.5721 2 -57.4106 3 -57.9608 4 -57.6420 5 -57.5460
6 -58.0286 7 -93.0537 8 -93.5111 9 -93.0280 10 -92.7429
11 -92.7504 12 -93.1759 13 -93.5862 14 -93.1365 15 -92.8170
16 -92.7876 17 -79.3516 18 -79.6889 19 -80.4250 20 -80.2380
21 -79.5405 22 -79.8253 23 -80.5064 24 -80.3129 25 -71.9682
26 -72.1898 27 -72.2383 28 -71.9329 29 -72.1651 30 -72.2989
31 -41.6903 32 -41.5969 33 -43.3963 34 -41.2072 35 -41.1628
36 -41.2688 37 -41.7600 38 -41.7933 39 -41.7270 40 -44.7470
41 -44.6824 42 -39.7266 43 -39.7217 44 -39.6862 45 -39.7906
46 -39.6849 47 -39.7707 48 -42.9097 49 -42.9266 50 -42.8618
51 -42.9818 52 -41.7790 53 -41.6993 54 -43.5319 55 -41.5390
56 -41.5052 57 -41.5312 58 -41.8239 59 -41.8492 60 -41.7955
61 -44.8245 62 -44.7642 63 -39.9231 64 -39.8198 65 -39.8358
66 -39.7955 67 -39.7623 68 -39.7955 69 -42.8594 70 -42.8536
71 -43.0411 72 -43.0614
E-fermi : -5.1770 XC(G=0): -1.0247 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0728 2.00000
2 -25.0020 2.00000
3 -24.5320 2.00000
4 -24.4441 2.00000
5 -24.1677 2.00000
6 -24.0426 2.00000
7 -23.6565 2.00000
8 -23.5108 2.00000
9 -20.5776 2.00000
10 -20.5165 2.00000
11 -20.3431 2.00000
12 -20.2937 2.00000
13 -19.5690 2.00000
14 -19.5532 2.00000
15 -17.3253 2.00000
16 -17.2198 2.00000
17 -16.8868 2.00000
18 -16.6905 2.00000
19 -16.4772 2.00000
20 -16.2644 2.00000
21 -13.7322 2.00000
22 -13.5874 2.00000
23 -13.3877 2.00000
24 -13.2219 2.00000
25 -12.8328 2.00000
26 -12.7581 2.00000
27 -12.5792 2.00000
28 -12.5081 2.00000
29 -12.2708 2.00000
30 -12.1323 2.00000
31 -11.7037 2.00000
32 -11.6166 2.00000
33 -11.4520 2.00000
34 -11.3273 2.00000
35 -11.2552 2.00000
36 -11.2233 2.00000
37 -10.5751 2.00000
38 -10.5252 2.00000
39 -10.2603 2.00000
40 -10.1701 2.00000
41 -10.0475 2.00000
42 -9.9167 2.00000
43 -9.8669 2.00000
44 -9.7788 2.00000
45 -9.6738 2.00000
46 -9.6642 2.00000
47 -9.5925 2.00000
48 -9.5433 2.00000
49 -9.4410 2.00000
50 -9.4051 2.00000
51 -9.3303 2.00000
52 -9.2383 2.00000
53 -9.1619 2.00000
54 -9.0936 2.00000
55 -9.0697 2.00000
56 -8.9281 2.00000
57 -8.8294 2.00000
58 -8.7039 2.00000
59 -8.6407 2.00000
60 -8.6316 2.00000
61 -8.4860 2.00000
62 -8.4497 2.00000
63 -8.2136 2.00000
64 -8.1658 2.00000
65 -8.1223 2.00000
66 -8.0584 2.00000
67 -7.9224 2.00000
68 -7.9142 2.00000
69 -7.8590 2.00000
70 -7.7800 2.00000
71 -7.5497 2.00000
72 -7.4559 2.00000
73 -7.4445 2.00000
74 -7.3421 2.00000
75 -7.2027 2.00000
76 -7.1185 2.00000
77 -7.0462 2.00000
78 -7.0190 2.00000
79 -6.8832 2.00000
80 -6.8359 2.00000
81 -6.7956 2.00000
82 -6.7191 2.00000
83 -6.7145 2.00000
84 -6.5465 2.00000
85 -6.1248 2.00000
86 -6.0585 2.00000
87 -5.9337 2.00000
88 -5.8795 2.00001
89 -5.3860 2.05840
90 -5.3687 2.04061
91 -5.3475 2.00457
92 -5.3106 1.89642
93 -0.8331 -0.00000
94 -0.7567 -0.00000
95 -0.3847 -0.00000
96 -0.2890 -0.00000
97 -0.1880 -0.00000
98 -0.1057 -0.00000
99 -0.0398 -0.00000
100 0.0090 -0.00000
101 0.1583 0.00000
102 0.2605 0.00000
103 0.2852 0.00000
104 0.3504 0.00000
105 0.3912 0.00000
106 0.4129 0.00000
107 0.5258 0.00000
108 0.5512 0.00000
109 0.5789 0.00000
110 0.6228 0.00000
111 0.6683 0.00000
112 0.6771 0.00000
113 0.6895 0.00000
114 0.7131 0.00000
115 0.7564 0.00000
116 0.7934 0.00000
117 0.8121 0.00000
118 0.8273 0.00000
119 0.8498 0.00000
120 0.8660 0.00000
121 0.9147 0.00000
122 0.9255 0.00000
123 0.9534 0.00000
124 1.0610 0.00000
125 1.0834 0.00000
126 1.0858 0.00000
127 1.1004 0.00000
128 1.1280 0.00000
129 1.1550 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.204 -0.039 0.015 0.032 -0.006
-3.067 1.326 -0.076 -0.161 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 4938.07052 4299.62525 5623.99675 686.09560 -461.37583 1298.63249
Hartree 6895.37184 6436.64295 7886.52108 586.55292 -390.71058 1251.87321
E(xc) -724.07849 -724.45728 -724.24484 0.28104 -0.30393 0.02710
Local -13823.49062-12725.87360-15479.34729 -1265.10364 830.52365 -2552.78518
n-local -64.91853 -62.73779 -64.64751 -0.51672 -0.14513 -2.39224
augment 10.87048 10.18225 10.07226 -0.33515 1.43727 0.01047
Kinetic 2747.17376 2743.34766 2724.86365 -6.28657 21.06057 5.06952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2383034 -10.5078183 -10.0231612 0.6874735 0.4860260 0.4353740
in kB -1.4665803 -1.8705987 -1.7843202 0.1223838 0.0865222 0.0775052
external PRESSURE = -1.7071664 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 -.310E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 -.606E-04 -.264E-04 0.205E-04
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.313E+00 -.305E+01 -.260E+00 -.160E-04 -.524E-04 -.226E-04
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.164E+01 -.259E+01 -.254E+00 0.120E-04 0.488E-04 0.120E-04
-.135E+03 -.327E+02 -.105E+03 0.132E+03 0.329E+02 0.102E+03 0.280E+01 -.118E+00 0.260E+01 0.240E-04 -.102E-03 0.529E-04
0.584E+02 -.701E+02 -.104E+03 -.555E+02 0.697E+02 0.103E+03 -.310E+01 0.653E+00 0.102E+01 0.269E-03 -.881E-04 0.251E-03
0.511E+02 -.153E+03 -.631E+02 -.489E+02 0.151E+03 0.618E+02 -.222E+01 0.164E+01 0.125E+01 0.692E-04 -.118E-03 0.974E-04
0.868E+02 0.549E+02 -.130E+01 -.890E+02 -.567E+02 -.332E+00 0.220E+01 0.183E+01 0.163E+01 -.241E-04 -.254E-04 0.595E-04
0.119E+03 0.234E+02 -.214E+02 -.119E+03 -.262E+02 0.231E+02 0.174E+00 0.283E+01 -.164E+01 -.402E-05 -.591E-04 0.314E-04
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-.394E+02 0.101E+03 0.784E+02 0.408E+02 -.101E+03 -.795E+02 -.112E+01 0.406E+00 0.114E+01 0.910E-05 -.329E-03 -.108E-04
0.219E+02 0.164E+03 -.781E+02 -.222E+02 -.166E+03 0.796E+02 0.319E+00 0.211E+01 -.154E+01 -.170E-04 -.129E-03 0.833E-04
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-.442E+02 -.909E+02 -.556E+02 0.422E+02 0.905E+02 0.582E+02 0.195E+01 0.350E+00 -.268E+01 0.938E-06 -.115E-03 0.413E-04
-.215E+03 0.103E+03 0.512E+02 0.217E+03 -.105E+03 -.526E+02 -.186E+01 0.244E+01 0.145E+01 -.247E-05 0.241E-04 0.459E-03
0.484E+02 0.104E+03 0.896E+02 -.502E+02 -.105E+03 -.914E+02 0.175E+01 0.747E+00 0.181E+01 -.204E-03 0.436E-03 0.362E-03
0.690E+02 0.115E+03 -.105E+03 -.703E+02 -.115E+03 0.107E+03 0.154E+01 0.143E+00 -.147E+01 0.809E-03 0.176E-03 0.960E-03
-.815E+02 -.649E+02 0.262E+03 0.117E+03 0.622E+02 -.273E+03 -.360E+02 0.272E+01 0.104E+02 -.763E-04 -.746E-04 -.382E-04
0.821E+02 -.559E+02 -.103E+03 -.890E+02 0.531E+02 0.121E+03 0.690E+01 0.280E+01 -.176E+02 -.200E-03 -.459E-04 0.169E-04
0.678E+02 -.112E+03 0.243E+03 -.339E+02 0.103E+03 -.241E+03 -.338E+02 0.861E+01 -.173E+01 -.129E-04 -.133E-03 0.170E-05
0.237E+03 -.228E+03 -.519E+02 -.221E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.855E+01 -.225E-04 -.143E-03 0.135E-03
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-.313E+03 -.173E+03 -.279E+02 0.339E+03 0.160E+03 0.453E+01 -.263E+02 0.139E+02 0.233E+02 -.977E-04 -.218E-03 0.698E-04
0.510E+01 0.517E+02 -.926E+01 -.553E+01 -.532E+02 0.102E+02 0.156E+00 0.144E+01 -.810E+00 -.189E-03 -.190E-03 0.238E-04
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0.334E+02 -.122E+03 0.805E+02 -.481E+02 0.123E+03 -.863E+02 0.148E+02 -.504E+00 0.567E+01 0.387E-03 -.327E-04 0.126E-03
-.482E+02 0.134E+03 0.799E+00 0.472E+02 -.135E+03 -.617E+00 0.945E+00 0.736E+00 -.407E+00 0.170E-03 0.185E-03 0.102E-02
-.735E+02 0.813E+02 -.213E+03 0.603E+02 -.866E+02 0.219E+03 0.133E+02 0.535E+01 -.553E+01 -.289E-03 -.116E-03 0.336E-03
-.761E+02 0.186E+03 0.102E+03 0.623E+02 -.187E+03 -.108E+03 0.138E+02 0.135E+01 0.609E+01 0.205E-03 0.285E-03 0.361E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.160E-04 0.436E-05 0.111E-04
0.976E+01 -.738E+02 -.428E+02 -.862E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.172E-04 -.140E-04 0.121E-04
0.460E+02 -.464E+02 0.776E+02 -.521E+02 0.498E+02 -.815E+02 0.613E+01 -.336E+01 0.395E+01 -.305E-04 0.867E-06 -.246E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 -.173E-05 -.189E-04 0.542E-05
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 0.570E-05 -.270E-04 -.908E-05
0.500E+02 0.584E+02 0.412E+02 -.538E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.257E-05 -.150E-04 -.122E-04
0.723E+02 0.143E+02 0.469E+02 -.762E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.190E-08 0.586E-05 -.324E-05
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.412E-05 0.115E-04 0.163E-04
0.343E+01 0.677E+02 0.277E+02 -.182E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.494E-05 0.581E-05 -.435E-05
0.648E+02 -.601E+02 0.934E+02 -.694E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 -.532E-05 -.127E-04 -.164E-04
0.114E+03 0.115E+00 -.450E+02 -.121E+03 -.197E+01 0.484E+02 0.736E+01 0.185E+01 -.337E+01 -.342E-04 -.211E-04 0.388E-04
-.104E+02 -.346E+02 0.493E+02 0.115E+02 0.355E+02 -.522E+02 -.102E+01 -.873E+00 0.287E+01 -.255E-04 0.117E-04 -.408E-04
0.980E+01 -.630E+02 -.274E+02 -.986E+01 0.655E+02 0.293E+02 0.668E-01 -.246E+01 -.190E+01 -.278E-04 0.238E-04 0.273E-04
-.930E+01 0.409E+02 -.894E+01 0.107E+02 -.428E+02 0.105E+02 -.149E+01 0.205E+01 -.160E+01 0.603E-04 -.825E-04 0.476E-04
-.476E+01 0.233E+02 0.584E+02 0.491E+01 -.242E+02 -.617E+02 -.200E+00 0.714E+00 0.307E+01 0.115E-04 -.582E-04 -.677E-04
0.273E+02 0.603E+02 -.183E+01 -.292E+02 -.623E+02 0.587E+00 0.193E+01 0.204E+01 0.125E+01 -.927E-05 -.404E-04 -.573E-05
-.148E+02 0.445E+02 -.327E+02 0.173E+02 -.459E+02 0.339E+02 -.247E+01 0.146E+01 -.122E+01 0.325E-04 -.380E-04 0.293E-04
0.872E+02 -.192E+02 -.265E+02 -.940E+02 0.215E+02 0.254E+02 0.677E+01 -.226E+01 0.113E+01 -.339E-04 0.103E-04 0.184E-04
-.177E+02 -.433E+02 -.794E+02 0.211E+02 0.475E+02 0.842E+02 -.339E+01 -.422E+01 -.475E+01 0.126E-04 0.195E-04 0.413E-04
-.388E+02 -.379E+02 0.690E+02 0.437E+02 0.399E+02 -.736E+02 -.511E+01 -.213E+01 0.447E+01 0.155E-03 0.536E-04 -.110E-03
0.669E+01 -.551E+02 -.590E+02 -.578E+01 0.583E+02 0.653E+02 -.123E+01 -.324E+01 -.632E+01 0.601E-04 0.755E-04 0.166E-03
-.219E+02 -.111E+02 -.862E+02 0.213E+02 0.112E+02 0.914E+02 0.562E+00 -.103E+00 -.522E+01 -.223E-05 -.282E-04 0.223E-04
-.952E+02 0.158E+02 -.781E+01 0.100E+03 -.176E+02 0.696E+01 -.491E+01 0.183E+01 0.844E+00 -.151E-04 -.283E-04 0.773E-05
-.380E+02 -.630E+02 0.752E+02 0.409E+02 0.697E+02 -.780E+02 -.299E+01 -.679E+01 0.285E+01 0.377E-04 0.770E-05 -.180E-04
0.127E+02 -.526E+01 -.844E+02 -.128E+02 0.421E+01 0.902E+02 0.222E+00 0.109E+01 -.545E+01 0.510E-04 -.433E-04 0.653E-04
0.329E+02 0.253E+02 0.104E+01 -.360E+02 -.294E+02 -.349E+01 0.317E+01 0.391E+01 0.243E+01 0.103E-03 -.287E-04 0.850E-04
0.382E+02 -.686E+02 -.109E+02 -.403E+02 0.731E+02 0.101E+02 0.222E+01 -.465E+01 0.894E+00 0.489E-04 0.631E-05 0.525E-04
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.162E+02 0.172E+00 -.493E+01 0.214E+01 0.103E-04 -.427E-04 0.255E-04
0.356E+01 -.361E+02 -.736E+02 -.333E+01 0.367E+02 0.789E+02 -.227E+00 -.555E+00 -.532E+01 0.959E-05 -.260E-04 0.323E-04
0.613E+02 -.161E+02 -.354E+00 -.661E+02 0.138E+02 -.745E+00 0.474E+01 0.232E+01 0.110E+01 0.261E-04 -.172E-04 0.250E-04
-.361E+02 -.894E+02 0.869E+02 0.382E+02 0.957E+02 -.919E+02 -.203E+01 -.628E+01 0.503E+01 0.993E-05 -.274E-04 -.242E-04
-.382E+02 -.906E+02 -.711E+02 0.385E+02 0.967E+02 0.768E+02 -.360E+00 -.607E+01 -.570E+01 -.109E-04 -.143E-04 0.413E-04
-.481E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.546E+02 -.732E+00 0.152E+00 0.298E+01 0.203E-04 0.217E-04 0.430E-04
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.266E+02 0.209E+02 -.243E+01 0.833E+00 -.170E+01 -.709E-04 -.858E-05 0.928E-04
0.362E+02 0.458E+02 0.634E+00 -.388E+02 -.472E+02 0.355E+00 0.264E+01 0.132E+01 -.981E+00 -.287E-04 0.301E-04 0.747E-04
0.553E+01 0.259E+01 0.536E+02 -.606E+01 -.841E+00 -.561E+02 0.546E+00 -.178E+01 0.246E+01 -.386E-05 0.559E-04 0.209E-04
0.338E+02 -.134E+01 -.304E+02 -.362E+02 0.342E+01 0.306E+02 0.233E+01 -.204E+01 -.231E+00 0.193E-03 -.690E-04 0.120E-03
0.169E+02 0.586E+02 -.258E+02 -.180E+02 -.615E+02 0.262E+02 0.108E+01 0.286E+01 -.424E+00 0.127E-03 0.137E-03 0.790E-04
-.297E+02 -.571E+02 -.561E+02 0.310E+02 0.637E+02 0.578E+02 -.131E+01 -.676E+01 -.168E+01 -.114E-03 -.554E-03 -.125E-03
-.765E+02 0.573E+02 -.454E+02 0.819E+02 -.612E+02 0.469E+02 -.557E+01 0.406E+01 -.149E+01 -.464E-03 0.330E-03 -.120E-03
-.713E+02 0.120E+02 0.652E+02 0.765E+02 -.104E+02 -.701E+02 -.518E+01 -.156E+01 0.480E+01 0.206E-03 0.101E-03 -.124E-03
-.359E+02 0.839E+02 -.330E+02 0.379E+02 -.895E+02 0.374E+02 -.196E+01 0.542E+01 -.436E+01 0.840E-04 -.134E-03 0.209E-03
-----------------------------------------------------------------------------------------------
0.377E+02 -.590E+02 -.320E+02 0.853E-13 -.270E-12 0.256E-12 -.377E+02 0.589E+02 0.320E+02 0.146E-02 -.216E-02 0.590E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46574 10.53622 4.90105 0.013738 -0.010510 -0.011519
8.02554 7.93309 4.16897 0.005406 -0.015896 0.007600
4.11856 9.11111 3.42014 0.006157 -0.007116 -0.004160
19.34219 12.78059 7.28729 0.126439 0.084818 0.037377
16.48785 11.63628 7.34208 -0.148919 0.288609 -0.139635
17.84172 15.52316 7.28651 -0.006276 -0.024843 0.002025
8.08402 9.79640 4.27482 0.020320 0.010980 0.003987
5.06512 10.70482 3.68560 0.013080 -0.005715 0.020397
10.82967 10.78004 5.41584 -0.035377 0.039420 -0.037583
13.47724 9.48018 5.40973 0.246818 -0.087617 0.083279
11.25658 8.44069 7.28598 0.040263 -0.094963 -0.070177
18.16697 11.50639 6.57903 0.218202 0.070928 -0.188111
19.27021 14.51310 6.61599 -0.060453 -0.012243 -0.038959
19.06233 8.44956 6.51530 0.094538 0.086035 0.046854
17.12226 6.41696 5.45989 -0.075837 0.190480 0.029204
16.95575 7.34193 8.37460 0.193325 -0.020779 0.322382
8.46147 10.45710 2.80711 -0.004328 -0.009092 -0.014755
9.28517 10.20362 5.33778 -0.052473 -0.014463 -0.012838
5.80092 11.22377 2.27318 -0.001190 0.008909 -0.008598
4.00525 11.92593 4.09088 -0.020405 0.010580 0.008980
18.07919 11.66965 4.92608 -0.014196 0.073210 0.178602
18.74715 10.01045 6.93409 0.061114 -0.127779 -0.011391
19.14199 14.29693 4.95758 0.020740 0.006149 0.019735
20.69492 15.34097 6.85157 0.050506 0.006833 -0.017533
11.86938 9.52167 6.04068 -0.277379 -0.058938 0.093083
10.38435 9.19364 8.56297 -0.013817 0.005207 0.034594
14.09606 11.08722 5.47147 0.106597 0.315784 -0.110135
17.70648 7.40944 6.79271 -0.069235 -0.116526 -0.223084
18.02036 7.71598 9.68516 0.115986 0.031420 0.003702
18.16806 5.16841 4.89906 -0.027217 -0.009768 -0.024285
6.11814 9.96371 5.77797 -0.006180 -0.001198 0.005964
6.70186 11.55240 5.26368 -0.001759 0.008178 -0.003345
7.69630 10.86049 2.34559 0.004232 -0.003146 0.001756
7.87076 7.47274 5.15610 -0.002670 -0.005027 0.009734
8.97691 7.55152 3.76785 -0.000709 0.002087 0.000278
7.22220 7.59058 3.49900 -0.002917 0.004714 -0.002824
3.32333 9.23552 2.66932 -0.004329 -0.000660 -0.002566
3.65290 8.75652 4.35335 -0.000873 0.004860 -0.004910
4.79139 8.31530 3.06610 -0.008687 -0.003417 -0.001041
5.24537 11.68421 1.62451 -0.001526 0.002213 -0.000850
3.15318 11.68085 4.48193 0.002547 -0.009003 0.001605
11.31897 11.17988 4.06840 0.002223 0.000961 -0.014685
10.79422 11.95620 6.33024 0.007139 0.015875 0.024274
14.22463 8.44991 6.21335 -0.049398 0.086244 -0.077783
13.56822 9.14056 3.97317 -0.051747 -0.156519 -0.240106
10.31512 7.45522 6.67739 0.009230 0.017065 0.012983
12.44317 7.75301 7.86975 -0.010230 0.014266 -0.001504
9.43750 9.52361 8.39834 -0.056478 0.014184 -0.010977
10.86412 9.80138 9.22138 0.018960 0.031989 0.040396
14.83900 11.38173 4.83437 -0.141183 -0.142959 -0.117611
14.27647 11.53195 6.36909 -0.315825 -0.012613 -0.017425
19.21552 12.81107 8.38375 0.005709 -0.004229 -0.020286
20.36298 12.40642 7.10193 0.080251 0.019800 0.000303
18.45575 12.51686 4.59812 -0.055269 -0.088108 0.043607
16.45859 11.43269 8.40996 0.149750 0.039148 0.421500
15.86456 10.87850 6.86625 -0.013838 -0.224014 -0.026270
16.02013 12.62123 7.14908 0.129564 -0.134458 0.090640
17.81836 16.53137 6.84559 0.003180 0.008023 -0.002967
17.90293 15.63310 8.38108 0.002160 0.003428 -0.010953
16.87906 15.04001 7.05900 0.010406 0.007855 0.002966
19.38083 15.04635 4.38906 -0.000586 -0.008201 0.001202
20.70777 16.04153 7.51989 -0.002054 0.029249 0.025360
19.41055 8.35105 5.06415 -0.013516 -0.002697 0.006882
20.24012 8.04535 7.33843 -0.011603 0.008000 -0.016221
15.86544 5.78483 5.95345 0.011886 -0.008102 0.007797
16.87256 7.28139 4.26731 0.018511 -0.036312 0.049972
15.84885 8.32986 8.48357 -0.065442 0.041023 -0.002324
16.44835 5.95161 8.56323 -0.015925 0.007137 -0.024520
18.21805 8.69114 9.91589 -0.047997 -0.180069 -0.052728
18.83515 7.13250 9.88868 -0.189941 0.120588 -0.065482
18.90532 5.39116 4.23742 0.056565 0.011951 -0.057336
18.45320 4.41547 5.51728 0.032245 -0.091218 0.048457
-----------------------------------------------------------------------------------
total drift: -0.000482 -0.047320 -0.004855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3011739734 eV
energy without entropy= -383.3509550619 energy(sigma->0) = -383.31776767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 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 1.497 0.013 2.183
5 0.676 1.522 0.018 2.215
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.267 1.907
10 0.680 0.995 0.245 1.920
11 0.679 0.982 0.236 1.897
12 0.667 0.967 0.339 1.974
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.980 0.236 1.894
16 0.680 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.944 0.010 4.198
22 1.234 2.979 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.201
25 0.974 2.201 0.006 3.181
26 0.963 2.238 0.014 3.216
27 0.969 2.232 0.014 3.215
28 0.975 2.198 0.006 3.178
29 0.961 2.231 0.014 3.206
30 0.964 2.238 0.014 3.216
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 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.154
55 0.164 0.002 0.000 0.166
56 0.163 0.002 0.000 0.166
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.82 3.04 91.98
total amount of memory used by VASP MPI-rank0 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 724.175
User time (sec): 654.202
System time (sec): 69.973
Elapsed time (sec): 727.444
Maximum memory used (kb): 1306828.
Average memory used (kb): N/A
Minor page faults: 378488
Major page faults: 0
Voluntary context switches: 12891