iterations/neb0_image06_iter18_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:00:18
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 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.491- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.360- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.606 0.576 0.438- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 68 1.49 67 1.50 29 1.72 28 1.77
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 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.75
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77
29 0.601 0.386 0.645- 69 1.01 70 1.01 16 1.72
30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 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 0.205- 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 0.423 0.414- 10 1.50
45 0.452 0.456 0.264- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.569 0.322- 27 1.02
51 0.474 0.577 0.423- 27 1.02
52 0.640 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 0.562- 5 1.10
56 0.530 0.543 0.459- 5 1.10
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 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 0.417 0.566- 16 1.50
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.01
70 0.628 0.357 0.659- 29 1.01
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)
0.215633110 0.526786230 0.326837790
0.267616640 0.396618830 0.278116080
0.137368630 0.455519710 0.228127630
0.644987880 0.639280990 0.485709310
0.550082960 0.582302860 0.490511690
0.594633170 0.776148590 0.485606650
0.269567730 0.489813000 0.285133490
0.168944670 0.535197550 0.245868350
0.360997570 0.539114290 0.361094650
0.449278710 0.473755200 0.360400070
0.375300940 0.421800260 0.485863210
0.606053740 0.575559410 0.438429360
0.642219660 0.725704780 0.440818570
0.635443740 0.422510940 0.434318020
0.570543640 0.321199820 0.363906030
0.565375600 0.367075850 0.559079830
0.282107880 0.522722900 0.187198660
0.309530540 0.510196170 0.355921760
0.193459650 0.561240840 0.151692630
0.133576460 0.596227030 0.272941960
0.602372170 0.583670460 0.328855660
0.624947570 0.500407150 0.462077490
0.638063380 0.714824690 0.330352790
0.689770770 0.767120020 0.456592000
0.395337270 0.475900690 0.403071140
0.346194010 0.459658020 0.571140920
0.468822180 0.554975760 0.362994140
0.590054410 0.370307920 0.452195330
0.600705980 0.385867610 0.645431020
0.605470170 0.258363390 0.326349400
0.204021830 0.498173250 0.385316150
0.223495500 0.577622000 0.351001530
0.256643530 0.543007530 0.156483500
0.262443000 0.373580890 0.343902700
0.299319520 0.377531360 0.251365330
0.240828260 0.379537050 0.233434070
0.110855480 0.461777080 0.178083030
0.121842630 0.437834300 0.290358070
0.159782550 0.415721920 0.204543570
0.174918730 0.584208410 0.108454300
0.105184460 0.583964360 0.298982450
0.377381520 0.558988000 0.271366680
0.359916850 0.597821730 0.422232010
0.474193900 0.422869560 0.414028120
0.452251610 0.456367540 0.264043880
0.343941970 0.372772410 0.445347880
0.414865290 0.387658490 0.524759090
0.314589280 0.476194920 0.559996340
0.362224610 0.490132660 0.615005440
0.494444960 0.568663380 0.321751210
0.474322440 0.576752640 0.423271690
0.640448280 0.640546800 0.558678970
0.678926930 0.620487540 0.473332190
0.615007290 0.625679430 0.306510710
0.549092120 0.572059780 0.562467830
0.530076490 0.543111610 0.458791630
0.534241940 0.630902610 0.476965220
0.593856550 0.826589210 0.456211170
0.596677860 0.781685660 0.558565650
0.562545250 0.752057350 0.470476030
0.645944610 0.752315730 0.292433380
0.690162320 0.802156260 0.501233620
0.646907850 0.417589940 0.337494060
0.674592980 0.402323290 0.489081720
0.528795580 0.289266340 0.396771150
0.562355210 0.364019830 0.284496650
0.528118180 0.416586130 0.565567980
0.548171290 0.297583930 0.570690790
0.607104490 0.434248280 0.660796370
0.627540990 0.356840920 0.658979350
0.630146750 0.269598940 0.282169260
0.615036170 0.220602910 0.367731730
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)
0.21563311 0.52678623 0.32683779
0.26761664 0.39661883 0.27811608
0.13736863 0.45551971 0.22812763
0.64498788 0.63928099 0.48570931
0.55008296 0.58230286 0.49051169
0.59463317 0.77614859 0.48560665
0.26956773 0.48981300 0.28513349
0.16894467 0.53519755 0.24586835
0.36099757 0.53911429 0.36109465
0.44927871 0.47375520 0.36040007
0.37530094 0.42180026 0.48586321
0.60605374 0.57555941 0.43842936
0.64221966 0.72570478 0.44081857
0.63544374 0.42251094 0.43431802
0.57054364 0.32119982 0.36390603
0.56537560 0.36707585 0.55907983
0.28210788 0.52272290 0.18719866
0.30953054 0.51019617 0.35592176
0.19345965 0.56124084 0.15169263
0.13357646 0.59622703 0.27294196
0.60237217 0.58367046 0.32885566
0.62494757 0.50040715 0.46207749
0.63806338 0.71482469 0.33035279
0.68977077 0.76712002 0.45659200
0.39533727 0.47590069 0.40307114
0.34619401 0.45965802 0.57114092
0.46882218 0.55497576 0.36299414
0.59005441 0.37030792 0.45219533
0.60070598 0.38586761 0.64543102
0.60547017 0.25836339 0.32634940
0.20402183 0.49817325 0.38531615
0.22349550 0.57762200 0.35100153
0.25664353 0.54300753 0.15648350
0.26244300 0.37358089 0.34390270
0.29931952 0.37753136 0.25136533
0.24082826 0.37953705 0.23343407
0.11085548 0.46177708 0.17808303
0.12184263 0.43783430 0.29035807
0.15978255 0.41572192 0.20454357
0.17491873 0.58420841 0.10845430
0.10518446 0.58396436 0.29898245
0.37738152 0.55898800 0.27136668
0.35991685 0.59782173 0.42223201
0.47419390 0.42286956 0.41402812
0.45225161 0.45636754 0.26404388
0.34394197 0.37277241 0.44534788
0.41486529 0.38765849 0.52475909
0.31458928 0.47619492 0.55999634
0.36222461 0.49013266 0.61500544
0.49444496 0.56866338 0.32175121
0.47432244 0.57675264 0.42327169
0.64044828 0.64054680 0.55867897
0.67892693 0.62048754 0.47333219
0.61500729 0.62567943 0.30651071
0.54909212 0.57205978 0.56246783
0.53007649 0.54311161 0.45879163
0.53424194 0.63090261 0.47696522
0.59385655 0.82658921 0.45621117
0.59667786 0.78168566 0.55856565
0.56254525 0.75205735 0.47047603
0.64594461 0.75231573 0.29243338
0.69016232 0.80215626 0.50123362
0.64690785 0.41758994 0.33749406
0.67459298 0.40232329 0.48908172
0.52879558 0.28926634 0.39677115
0.56235521 0.36401983 0.28449665
0.52811818 0.41658613 0.56556798
0.54817129 0.29758393 0.57069079
0.60710449 0.43424828 0.66079637
0.62754099 0.35684092 0.65897935
0.63014675 0.26959894 0.28216926
0.61503617 0.22060291 0.36773173
position of ions in cartesian coordinates (Angst):
6.46899330 10.53572460 4.90256685
8.02849920 7.93237660 4.17174120
4.12105890 9.11039420 3.42191445
19.34963640 12.78561980 7.28563965
16.50248880 11.64605720 7.35767535
17.83899510 15.52297180 7.28409975
8.08703190 9.79626000 4.27700235
5.06834010 10.70395100 3.68802525
10.82992710 10.78228580 5.41641975
13.47836130 9.47510400 5.40600105
11.25902820 8.43600520 7.28794815
18.18161220 11.51118820 6.57644040
19.26658980 14.51409560 6.61227855
19.06331220 8.45021880 6.51477030
17.11630920 6.42399640 5.45859045
16.96126800 7.34151700 8.38619745
8.46323640 10.45445800 2.80797990
9.28591620 10.20392340 5.33882640
5.80378950 11.22481680 2.27538945
4.00729380 11.92454060 4.09412940
18.07116510 11.67340920 4.93283490
18.74842710 10.00814300 6.93116235
19.14190140 14.29649380 4.95529185
20.69312310 15.34240040 6.84888000
11.86011810 9.51801380 6.04606710
10.38582030 9.19316040 8.56711380
14.06466540 11.09951520 5.44491210
17.70163230 7.40615840 6.78292995
18.02117940 7.71735220 9.68146530
18.16410510 5.16726780 4.89524100
6.12065490 9.96346500 5.77974225
6.70486500 11.55244000 5.26502295
7.69930590 10.86015060 2.34725250
7.87329000 7.47161780 5.15854050
8.97958560 7.55062720 3.77047995
7.22484780 7.59074100 3.50151105
3.32566440 9.23554160 2.67124545
3.65527890 8.75668600 4.35537105
4.79347650 8.31443840 3.06815355
5.24756190 11.68416820 1.62681450
3.15553380 11.67928720 4.48473675
11.32144560 11.17976000 4.07050020
10.79750550 11.95643460 6.33348015
14.22581700 8.45739120 6.21042180
13.56754830 9.12735080 3.96065820
10.31825910 7.45544820 6.68021820
12.44595870 7.75316980 7.87138635
9.43767840 9.52389840 8.39994510
10.86673830 9.80265320 9.22508160
14.83334880 11.37326760 4.82626815
14.22967320 11.53505280 6.34907535
19.21344840 12.81093600 8.38018455
20.36780790 12.40975080 7.09998285
18.45021870 12.51358860 4.59766065
16.47276360 11.44119560 8.43701745
15.90229470 10.86223220 6.88187445
16.02725820 12.61805220 7.15447830
17.81569650 16.53178420 6.84316755
17.90033580 15.63371320 8.37848475
16.87635750 15.04114700 7.05714045
19.37833830 15.04631460 4.38650070
20.70486960 16.04312520 7.51850430
19.40723550 8.35179880 5.06241090
20.23778940 8.04646580 7.33622580
15.86386740 5.78532680 5.95156725
16.87065630 7.28039660 4.26744975
15.84354540 8.33172260 8.48351970
16.44513870 5.95167860 8.56036185
18.21313470 8.68496560 9.91194555
18.82622970 7.13681840 9.88469025
18.90440250 5.39197880 4.23253890
18.45108510 4.41205820 5.51597595
--------------------------------------------------------------------------------------------------------
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 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2393
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) : 0.1451338E+04 (-0.4422827E+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 = 14856.39788601
-Hartree energ DENC = -20371.71859961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26532421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00123637
eigenvalues EBANDS = -1103.45558638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.33774005 eV
energy without entropy = 1451.33897642 energy(sigma->0) = 1451.33815217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223607E+04 (-0.1147320E+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 = 14856.39788601
-Hartree energ DENC = -20371.71859961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26532421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05679834
eigenvalues EBANDS = -2327.12080682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.73055432 eV
energy without entropy = 227.67375598 energy(sigma->0) = 227.71162154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931810E+03 (-0.5898814E+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 = 14856.39788601
-Hartree energ DENC = -20371.71859961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26532421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02910406
eigenvalues EBANDS = -2920.27407282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.45040596 eV
energy without entropy = -365.47951002 energy(sigma->0) = -365.46010731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6781847E+02 (-0.6756519E+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 = 14856.39788601
-Hartree energ DENC = -20371.71859961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26532421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03859029
eigenvalues EBANDS = -2988.10202891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26887582 eV
energy without entropy = -433.30746611 energy(sigma->0) = -433.28173925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1484409E+01 (-0.1481916E+01)
number of electron 183.9999990 magnetization
augmentation part 8.2877038 magnetization
Broyden mixing:
rms(total) = 0.42684E+01 rms(broyden)= 0.42660E+01
rms(prec ) = 0.44282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -20371.71859961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26532421
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03905970
eigenvalues EBANDS = -2989.58690696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75328446 eV
energy without entropy = -434.79234416 energy(sigma->0) = -434.76630436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587199E+02 (-0.1485338E+02)
number of electron 183.9999989 magnetization
augmentation part 6.3904633 magnetization
Broyden mixing:
rms(total) = 0.20837E+01 rms(broyden)= 0.20829E+01
rms(prec ) = 0.21218E+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 = 14856.39788601
-Hartree energ DENC = -20800.30193813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52982427
PAW double counting = 10140.26510491 -9994.78389473
entropy T*S EENTRO = 0.03974692
eigenvalues EBANDS = -2535.26972762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88129277 eV
energy without entropy = -388.92103969 energy(sigma->0) = -388.89454174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447009E+01 (-0.1315247E+01)
number of electron 183.9999991 magnetization
augmentation part 6.1006121 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -20943.06242626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.70219299
PAW double counting = 15060.48671335 -14915.72948717
entropy T*S EENTRO = 0.01945976
eigenvalues EBANDS = -2396.49032809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43428382 eV
energy without entropy = -385.45374358 energy(sigma->0) = -385.44077041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1476345E+01 (-0.1831144E+00)
number of electron 183.9999991 magnetization
augmentation part 6.1946475 magnetization
Broyden mixing:
rms(total) = 0.42613E+00 rms(broyden)= 0.42608E+00
rms(prec ) = 0.44538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2753 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21017.13453410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.69159858
PAW double counting = 17304.10891864 -17159.56739777
entropy T*S EENTRO = 0.04518277
eigenvalues EBANDS = -2324.74129830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95793858 eV
energy without entropy = -384.00312135 energy(sigma->0) = -383.97299950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5378442E+00 (-0.1073891E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1688994 magnetization
Broyden mixing:
rms(total) = 0.10031E+00 rms(broyden)= 0.10019E+00
rms(prec ) = 0.12091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.3238 1.0432 1.0432 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21101.26381403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83739510
PAW double counting = 18986.10491969 -18841.86840734
entropy T*S EENTRO = 0.02607753
eigenvalues EBANDS = -2243.89585693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42009438 eV
energy without entropy = -383.44617190 energy(sigma->0) = -383.42878689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6002132E-01 (-0.1429537E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1583338 magnetization
Broyden mixing:
rms(total) = 0.88544E-01 rms(broyden)= 0.88460E-01
rms(prec ) = 0.10500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.2974 1.1888 0.8863 0.8863 0.7408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21121.01285445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38567959
PAW double counting = 19075.65589177 -18931.39598754
entropy T*S EENTRO = 0.03408537
eigenvalues EBANDS = -2224.66647940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36007306 eV
energy without entropy = -383.39415843 energy(sigma->0) = -383.37143485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2244361E-01 (-0.1352532E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1545436 magnetization
Broyden mixing:
rms(total) = 0.82508E-01 rms(broyden)= 0.82344E-01
rms(prec ) = 0.99363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.2331 1.4518 1.1350 1.1350 0.9151 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21129.87931016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52356221
PAW double counting = 19066.11816353 -18921.82083734
entropy T*S EENTRO = 0.04306897
eigenvalues EBANDS = -2215.96186826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33762945 eV
energy without entropy = -383.38069842 energy(sigma->0) = -383.35198578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1392306E-01 (-0.1457161E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1550701 magnetization
Broyden mixing:
rms(total) = 0.10204E+00 rms(broyden)= 0.10179E+00
rms(prec ) = 0.11646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
2.0672 2.0672 1.0803 1.0803 0.6536 0.6536 0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21145.35327910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76708970
PAW double counting = 19055.33864614 -18910.98315858
entropy T*S EENTRO = 0.04054262
eigenvalues EBANDS = -2200.77313878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32370639 eV
energy without entropy = -383.36424901 energy(sigma->0) = -383.33722060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2606151E-01 (-0.1511316E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1563369 magnetization
Broyden mixing:
rms(total) = 0.33057E-01 rms(broyden)= 0.32720E-01
rms(prec ) = 0.47289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
2.4379 2.4379 1.0958 1.0958 0.8278 0.6164 0.6164 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21154.33782147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91478749
PAW double counting = 19046.72268674 -18902.34535146
entropy T*S EENTRO = 0.04101573
eigenvalues EBANDS = -2191.93255353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29764488 eV
energy without entropy = -383.33866061 energy(sigma->0) = -383.31131679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8437891E-02 (-0.1826589E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1513070 magnetization
Broyden mixing:
rms(total) = 0.31551E-01 rms(broyden)= 0.31506E-01
rms(prec ) = 0.41157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
2.6987 2.6987 1.1359 1.1359 0.9901 0.8362 0.8362 0.4009 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21172.36802267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22193592
PAW double counting = 19046.66993094 -18902.26087198
entropy T*S EENTRO = 0.04031385
eigenvalues EBANDS = -2174.23208464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28920699 eV
energy without entropy = -383.32952084 energy(sigma->0) = -383.30264494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1403949E-02 (-0.1308149E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1489923 magnetization
Broyden mixing:
rms(total) = 0.16756E-01 rms(broyden)= 0.16736E-01
rms(prec ) = 0.23901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
3.1703 2.5275 1.1706 1.1706 1.0223 0.9026 0.9026 0.6072 0.4543 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21185.56462201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39084406
PAW double counting = 19028.69394453 -18884.26792285
entropy T*S EENTRO = 0.04004877
eigenvalues EBANDS = -2161.22249504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29061094 eV
energy without entropy = -383.33065971 energy(sigma->0) = -383.30396053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7029856E-02 (-0.4399037E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1493140 magnetization
Broyden mixing:
rms(total) = 0.22112E-01 rms(broyden)= 0.22099E-01
rms(prec ) = 0.27206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
3.9012 2.4910 1.7807 1.1705 1.1705 0.8810 0.8810 0.8756 0.7718 0.4216
0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21192.91042695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44472318
PAW double counting = 19010.11970935 -18865.68330311
entropy T*S EENTRO = 0.04040041
eigenvalues EBANDS = -2153.94833527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29764080 eV
energy without entropy = -383.33804121 energy(sigma->0) = -383.31110760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1385803E-01 (-0.1229359E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1496743 magnetization
Broyden mixing:
rms(total) = 0.18796E-01 rms(broyden)= 0.18692E-01
rms(prec ) = 0.21501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
4.5553 2.5147 2.2475 1.1464 1.1464 1.0132 0.9021 0.9021 0.6470 0.6470
0.3763 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21204.66392535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52524860
PAW double counting = 18991.06457241 -18846.62174473
entropy T*S EENTRO = 0.04093010
eigenvalues EBANDS = -2142.29617146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31149882 eV
energy without entropy = -383.35242892 energy(sigma->0) = -383.32514219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5438074E-02 (-0.2273839E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1496547 magnetization
Broyden mixing:
rms(total) = 0.12676E-01 rms(broyden)= 0.12674E-01
rms(prec ) = 0.14304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
4.8845 2.4227 2.4227 0.9782 0.9782 1.1137 1.1137 1.0537 0.8080 0.8080
0.5840 0.3746 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21208.20530040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54315632
PAW double counting = 18986.90726612 -18842.46444258
entropy T*S EENTRO = 0.04062135
eigenvalues EBANDS = -2138.77782932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31693690 eV
energy without entropy = -383.35755825 energy(sigma->0) = -383.33047735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6725223E-02 (-0.1216899E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1491336 magnetization
Broyden mixing:
rms(total) = 0.52962E-02 rms(broyden)= 0.52755E-02
rms(prec ) = 0.65268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
5.4430 2.7029 2.4734 1.1347 1.1347 1.0894 1.0894 1.0875 0.9011 0.9011
0.6980 0.6980 0.3751 0.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21210.05149240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54602183
PAW double counting = 18992.67511112 -18848.23365062
entropy T*S EENTRO = 0.04041532
eigenvalues EBANDS = -2136.93965898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32366212 eV
energy without entropy = -383.36407744 energy(sigma->0) = -383.33713389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6726188E-02 (-0.3812408E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1486723 magnetization
Broyden mixing:
rms(total) = 0.40756E-02 rms(broyden)= 0.40734E-02
rms(prec ) = 0.49554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
6.3360 2.8849 2.4197 1.6892 1.2210 1.2210 0.9645 0.9645 0.8816 0.8816
0.8526 0.7213 0.7213 0.3750 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21211.92981972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54757025
PAW double counting = 18998.50186606 -18854.06085098
entropy T*S EENTRO = 0.04038154
eigenvalues EBANDS = -2135.06912706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33038831 eV
energy without entropy = -383.37076985 energy(sigma->0) = -383.34384882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5652776E-02 (-0.4203464E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1485433 magnetization
Broyden mixing:
rms(total) = 0.39225E-02 rms(broyden)= 0.39057E-02
rms(prec ) = 0.45396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
6.7944 3.2197 2.3513 2.0758 1.0780 1.0780 1.1597 1.1597 0.9322 0.9322
0.8763 0.8221 0.8221 0.6768 0.3750 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.05562980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54106129
PAW double counting = 19002.10740552 -18857.66481671
entropy T*S EENTRO = 0.04025105
eigenvalues EBANDS = -2133.94390403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33604108 eV
energy without entropy = -383.37629213 energy(sigma->0) = -383.34945810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3367991E-02 (-0.2257480E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1486151 magnetization
Broyden mixing:
rms(total) = 0.14421E-02 rms(broyden)= 0.14353E-02
rms(prec ) = 0.18075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
7.3758 3.8283 2.2760 2.2760 1.3269 1.3269 1.0741 1.0741 0.9280 0.9280
0.9717 0.9717 0.7980 0.7980 0.6978 0.3750 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.42705705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53497310
PAW double counting = 19003.42507279 -18858.98200402
entropy T*S EENTRO = 0.04024930
eigenvalues EBANDS = -2133.57023480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33940908 eV
energy without entropy = -383.37965837 energy(sigma->0) = -383.35282551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2519751E-02 (-0.1647075E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1486064 magnetization
Broyden mixing:
rms(total) = 0.11355E-02 rms(broyden)= 0.11318E-02
rms(prec ) = 0.13766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
7.7596 4.1284 2.4423 2.4423 1.1750 1.1750 1.3169 1.3169 0.9275 0.9275
1.0211 0.9098 0.9098 0.8094 0.8094 0.6942 0.3750 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.68794519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53016120
PAW double counting = 19004.41285888 -18859.96978359
entropy T*S EENTRO = 0.04021369
eigenvalues EBANDS = -2133.30702543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34192883 eV
energy without entropy = -383.38214251 energy(sigma->0) = -383.35533339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7600991E-03 (-0.2630132E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1485881 magnetization
Broyden mixing:
rms(total) = 0.50449E-03 rms(broyden)= 0.50159E-03
rms(prec ) = 0.66847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
8.1406 4.6386 2.6337 2.6337 1.5163 1.5163 1.1837 1.1837 1.1630 0.9156
0.9156 1.0253 1.0253 0.8372 0.8372 0.7173 0.7173 0.3750 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.74252056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52866864
PAW double counting = 19004.27540764 -18859.83228870
entropy T*S EENTRO = 0.04018260
eigenvalues EBANDS = -2133.25173015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34268893 eV
energy without entropy = -383.38287153 energy(sigma->0) = -383.35608313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6718739E-03 (-0.3073791E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1486029 magnetization
Broyden mixing:
rms(total) = 0.73903E-03 rms(broyden)= 0.73781E-03
rms(prec ) = 0.83952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.2579 5.1706 2.6681 2.6681 1.8315 1.2155 1.2155 1.3386 1.3386 0.9258
0.9258 0.9184 0.9184 0.9667 0.9667 0.8459 0.8080 0.7003 0.3750 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.78698655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52772339
PAW double counting = 19003.63868867 -18859.19558556
entropy T*S EENTRO = 0.04016767
eigenvalues EBANDS = -2133.20696003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34336080 eV
energy without entropy = -383.38352847 energy(sigma->0) = -383.35675002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2060434E-03 (-0.6172431E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485863 magnetization
Broyden mixing:
rms(total) = 0.19619E-03 rms(broyden)= 0.19320E-03
rms(prec ) = 0.26244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
8.4785 5.4118 3.1315 2.5829 1.9088 1.9088 1.2158 1.2158 1.1607 1.1607
0.9203 0.9203 0.9665 0.9665 0.9213 0.9213 0.9181 0.7525 0.7091 0.3750
0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.81158761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52801865
PAW double counting = 19003.59083819 -18859.14801234
entropy T*S EENTRO = 0.04016295
eigenvalues EBANDS = -2133.18257828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34356684 eV
energy without entropy = -383.38372979 energy(sigma->0) = -383.35695449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1402125E-03 (-0.5073412E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485633 magnetization
Broyden mixing:
rms(total) = 0.23336E-03 rms(broyden)= 0.23283E-03
rms(prec ) = 0.27032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
8.4973 5.8534 3.2634 2.4529 2.2227 1.8464 1.2448 1.2448 1.2085 1.2085
0.9235 0.9235 0.9918 0.9918 1.0621 0.8785 0.8785 0.9153 0.3750 0.4144
0.7442 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.83920310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52821973
PAW double counting = 19003.28573107 -18858.84292580
entropy T*S EENTRO = 0.04014768
eigenvalues EBANDS = -2133.15526825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34370706 eV
energy without entropy = -383.38385474 energy(sigma->0) = -383.35708962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4220074E-04 (-0.1653543E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485629 magnetization
Broyden mixing:
rms(total) = 0.11828E-03 rms(broyden)= 0.11808E-03
rms(prec ) = 0.14385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
8.5916 5.9288 3.5004 2.4427 2.4427 1.6316 1.2538 1.2538 1.3471 1.2081
1.2081 0.9198 0.9198 1.0999 1.0999 0.3750 0.4144 0.8863 0.8863 0.8629
0.8629 0.7622 0.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.84219531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52804846
PAW double counting = 19003.28349690 -18858.84068208
entropy T*S EENTRO = 0.04014026
eigenvalues EBANDS = -2133.15214909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34374926 eV
energy without entropy = -383.38388952 energy(sigma->0) = -383.35712934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3388080E-04 (-0.1279444E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485732 magnetization
Broyden mixing:
rms(total) = 0.12594E-03 rms(broyden)= 0.12552E-03
rms(prec ) = 0.14748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
8.7746 6.3512 4.2160 2.6919 2.3930 1.8277 1.8277 1.2858 1.2858 1.2135
1.2135 1.1904 0.9208 0.9208 0.3750 0.4144 0.9584 0.9584 0.9068 0.9068
0.8885 0.8885 0.7089 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.85005208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52798303
PAW double counting = 19003.15921822 -18858.71634722
entropy T*S EENTRO = 0.04013326
eigenvalues EBANDS = -2133.14430995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34378314 eV
energy without entropy = -383.38391640 energy(sigma->0) = -383.35716089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2177860E-04 (-0.1024711E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1485801 magnetization
Broyden mixing:
rms(total) = 0.67619E-04 rms(broyden)= 0.67526E-04
rms(prec ) = 0.76884E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
8.8067 6.6140 4.3509 2.6475 2.6475 2.0214 1.3258 1.3258 1.2725 1.2725
1.3617 1.3617 0.3750 0.4144 0.9212 0.9212 1.0847 1.0847 0.9180 0.9180
0.8924 0.8924 0.8547 0.7079 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.85736728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52798388
PAW double counting = 19003.13246706 -18858.68956425
entropy T*S EENTRO = 0.04012665
eigenvalues EBANDS = -2133.13704259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34380492 eV
energy without entropy = -383.38393157 energy(sigma->0) = -383.35718047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7486158E-05 (-0.3804391E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1485801 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.39788601
-Hartree energ DENC = -21213.86116006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52807061
PAW double counting = 19003.24691567 -18858.80402513
entropy T*S EENTRO = 0.04012464
eigenvalues EBANDS = -2133.13332974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34381240 eV
energy without entropy = -383.38393704 energy(sigma->0) = -383.35718728
--------------------------------------------------------------------------------------------------------
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 -57.5476 2 -57.3802 3 -57.9443 4 -57.6549 5 -57.5356
6 -58.0424 7 -93.0170 8 -93.4914 9 -92.9767 10 -92.7164
11 -92.7052 12 -93.1862 13 -93.5991 14 -93.1643 15 -92.7843
16 -92.8863 17 -79.3222 18 -79.6486 19 -80.4021 20 -80.2175
21 -79.6071 22 -79.8660 23 -80.5294 24 -80.3048 25 -71.9064
26 -72.1589 27 -72.1401 28 -71.9452 29 -72.4102 30 -72.2354
31 -41.6655 32 -41.5713 33 -43.3731 34 -41.1781 35 -41.1339
36 -41.2385 37 -41.7434 38 -41.7777 39 -41.7111 40 -44.7273
41 -44.6684 42 -39.6810 43 -39.6817 44 -39.7127 45 -39.6980
46 -39.6652 47 -39.7658 48 -42.8580 49 -42.8812 50 -42.7582
51 -42.8867 52 -41.8123 53 -41.7380 54 -43.6229 55 -41.4282
56 -41.4152 57 -41.5414 58 -41.8336 59 -41.8636 60 -41.8105
61 -44.8474 62 -44.7457 63 -39.9340 64 -39.8951 65 -39.8176
66 -39.8170 67 -39.7740 68 -39.8654 69 -43.1608 70 -43.1650
71 -42.9494 72 -42.9678
E-fermi : -5.1273 XC(G=0): -1.0251 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0870 2.00000
2 -24.9792 2.00000
3 -24.5321 2.00000
4 -24.4234 2.00000
5 -24.2368 2.00000
6 -24.0126 2.00000
7 -23.7261 2.00000
8 -23.4796 2.00000
9 -20.6357 2.00000
10 -20.4929 2.00000
11 -20.3656 2.00000
12 -20.2775 2.00000
13 -19.5722 2.00000
14 -19.4842 2.00000
15 -17.3428 2.00000
16 -17.1997 2.00000
17 -16.8687 2.00000
18 -16.6662 2.00000
19 -16.4617 2.00000
20 -16.2370 2.00000
21 -13.7552 2.00000
22 -13.5613 2.00000
23 -13.4103 2.00000
24 -13.1850 2.00000
25 -12.8150 2.00000
26 -12.7667 2.00000
27 -12.5888 2.00000
28 -12.4850 2.00000
29 -12.2953 2.00000
30 -12.0848 2.00000
31 -11.7644 2.00000
32 -11.5664 2.00000
33 -11.5526 2.00000
34 -11.3671 2.00000
35 -11.2808 2.00000
36 -11.1406 2.00000
37 -10.6162 2.00000
38 -10.4841 2.00000
39 -10.2907 2.00000
40 -10.1459 2.00000
41 -10.0548 2.00000
42 -9.8959 2.00000
43 -9.8788 2.00000
44 -9.7593 2.00000
45 -9.6843 2.00000
46 -9.6752 2.00000
47 -9.5423 2.00000
48 -9.5142 2.00000
49 -9.4216 2.00000
50 -9.3853 2.00000
51 -9.3164 2.00000
52 -9.2862 2.00000
53 -9.1517 2.00000
54 -9.0680 2.00000
55 -9.0376 2.00000
56 -8.8818 2.00000
57 -8.8573 2.00000
58 -8.6961 2.00000
59 -8.6654 2.00000
60 -8.5865 2.00000
61 -8.4828 2.00000
62 -8.4327 2.00000
63 -8.2246 2.00000
64 -8.1518 2.00000
65 -8.1393 2.00000
66 -8.0317 2.00000
67 -7.9242 2.00000
68 -7.8805 2.00000
69 -7.8745 2.00000
70 -7.7575 2.00000
71 -7.5613 2.00000
72 -7.4717 2.00000
73 -7.4363 2.00000
74 -7.3215 2.00000
75 -7.2455 2.00000
76 -7.1218 2.00000
77 -7.0282 2.00000
78 -6.9906 2.00000
79 -6.9116 2.00000
80 -6.8246 2.00000
81 -6.7983 2.00000
82 -6.7431 2.00000
83 -6.6855 2.00000
84 -6.5110 2.00000
85 -6.1371 2.00000
86 -6.0903 2.00000
87 -5.8946 2.00000
88 -5.8246 2.00001
89 -5.5602 2.00908
90 -5.3413 2.06185
91 -5.3018 2.01254
92 -5.2664 1.91652
93 -0.8430 -0.00000
94 -0.7412 -0.00000
95 -0.4126 -0.00000
96 -0.2831 -0.00000
97 -0.1906 -0.00000
98 -0.1171 -0.00000
99 -0.0256 -0.00000
100 0.0128 -0.00000
101 0.1704 -0.00000
102 0.2399 0.00000
103 0.2843 0.00000
104 0.3617 0.00000
105 0.3885 0.00000
106 0.4089 0.00000
107 0.5119 0.00000
108 0.5406 0.00000
109 0.5796 0.00000
110 0.6374 0.00000
111 0.6550 0.00000
112 0.6720 0.00000
113 0.6899 0.00000
114 0.7181 0.00000
115 0.7646 0.00000
116 0.7905 0.00000
117 0.8138 0.00000
118 0.8305 0.00000
119 0.8441 0.00000
120 0.8741 0.00000
121 0.9097 0.00000
122 0.9235 0.00000
123 0.9570 0.00000
124 1.0618 0.00000
125 1.0774 0.00000
126 1.0865 0.00000
127 1.1088 0.00000
128 1.1273 0.00000
129 1.1577 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.243 -3.068 0.101 0.203 -0.039 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4918.04794 4307.30845 5631.02879 682.03658 -464.14513 1298.79456
Hartree 6884.42785 6440.19747 7889.23463 584.86615 -391.80181 1248.75438
E(xc) -724.05439 -724.43775 -724.24878 0.25593 -0.29949 -0.02543
Local -13792.73718-12736.80408-15489.08779 -1259.94352 834.39277 -2549.69799
n-local -65.52731 -62.57743 -64.04982 -0.29875 -0.24886 -1.70174
augment 10.91055 10.17349 10.04725 -0.34416 1.45330 -0.01794
Kinetic 2747.78788 2743.28248 2723.94022 -5.66827 21.10941 5.42354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3819054 -10.0946116 -10.3727540 0.9039664 0.4601877 1.5293895
in kB -1.4921443 -1.7970398 -1.8465546 0.1609238 0.0819225 0.2722615
external PRESSURE = -1.7119129 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
-----------------------------------------------------------------------------------------------
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-.359E+02 -.895E+02 0.870E+02 0.379E+02 0.957E+02 -.920E+02 -.201E+01 -.629E+01 0.504E+01 -.429E-05 -.435E-04 -.166E-04
-.381E+02 -.905E+02 -.711E+02 0.384E+02 0.966E+02 0.767E+02 -.349E+00 -.604E+01 -.568E+01 -.143E-04 -.397E-04 0.118E-04
-.480E+02 0.153E+02 0.517E+02 0.487E+02 -.155E+02 -.547E+02 -.717E+00 0.154E+00 0.298E+01 0.271E-04 0.456E-04 0.636E-05
-.727E+02 0.259E+02 -.192E+02 0.752E+02 -.267E+02 0.210E+02 -.245E+01 0.837E+00 -.171E+01 0.140E-04 0.900E-05 0.306E-04
0.361E+02 0.459E+02 0.580E+00 -.388E+02 -.473E+02 0.414E+00 0.263E+01 0.134E+01 -.981E+00 -.749E-04 0.252E-04 0.458E-04
0.553E+01 0.254E+01 0.538E+02 -.608E+01 -.717E+00 -.563E+02 0.545E+00 -.179E+01 0.250E+01 -.403E-04 0.666E-04 -.654E-05
0.338E+02 -.128E+01 -.301E+02 -.360E+02 0.323E+01 0.303E+02 0.231E+01 -.200E+01 -.187E+00 -.112E-04 0.559E-05 0.337E-04
0.170E+02 0.585E+02 -.255E+02 -.181E+02 -.614E+02 0.259E+02 0.110E+01 0.286E+01 -.375E+00 -.856E-05 0.206E-04 0.357E-04
-.296E+02 -.578E+02 -.564E+02 0.309E+02 0.649E+02 0.582E+02 -.132E+01 -.697E+01 -.174E+01 -.482E-05 -.547E-05 0.189E-04
-.771E+02 0.579E+02 -.458E+02 0.829E+02 -.622E+02 0.474E+02 -.575E+01 0.421E+01 -.154E+01 -.648E-05 0.165E-04 0.116E-04
-.711E+02 0.119E+02 0.649E+02 0.762E+02 -.104E+02 -.696E+02 -.513E+01 -.155E+01 0.474E+01 0.120E-03 0.747E-04 -.863E-04
-.358E+02 0.836E+02 -.329E+02 0.378E+02 -.889E+02 0.371E+02 -.194E+01 0.535E+01 -.430E+01 0.380E-04 -.822E-04 0.131E-03
-----------------------------------------------------------------------------------------------
0.372E+02 -.566E+02 -.329E+02 -.782E-13 0.995E-13 0.568E-13 -.372E+02 0.565E+02 0.328E+02 -.942E-04 -.309E-03 0.253E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46899 10.53572 4.90257 -0.001508 -0.001727 0.002973
8.02850 7.93238 4.17174 -0.004079 -0.007285 0.003816
4.12106 9.11039 3.42191 0.005120 0.004836 -0.003834
19.34964 12.78562 7.28564 0.112289 0.026334 0.005167
16.50249 11.64606 7.35768 -0.041365 -0.141721 0.046335
17.83900 15.52297 7.28410 -0.003420 0.000503 -0.004299
8.08703 9.79626 4.27700 0.002208 -0.014807 -0.017604
5.06834 10.70395 3.68803 0.003725 0.011180 0.004199
10.82993 10.78229 5.41642 -0.005035 -0.017465 0.002017
13.47836 9.47510 5.40600 -0.055499 0.098282 -0.082936
11.25903 8.43601 7.28795 -0.039627 0.012474 0.001720
18.18161 11.51119 6.57644 -0.029050 0.038915 0.142269
19.26659 14.51410 6.61228 0.035447 0.050600 -0.001203
19.06331 8.45022 6.51477 -0.049118 -0.043373 -0.081548
17.11631 6.42400 5.45859 0.035890 -0.158689 -0.076399
16.96127 7.34152 8.38620 -0.198266 -0.035191 -0.340776
8.46324 10.45446 2.80798 0.007653 -0.009935 -0.015019
9.28592 10.20392 5.33883 -0.050728 0.013834 0.006180
5.80379 11.22482 2.27539 -0.005522 -0.001673 0.008618
4.00729 11.92454 4.09413 0.003545 0.009701 -0.002435
18.07117 11.67341 4.93283 -0.021624 -0.004728 0.025630
18.74843 10.00814 6.93116 0.068396 -0.008269 0.013053
19.14190 14.29649 4.95529 0.008708 -0.003195 -0.008299
20.69312 15.34240 6.84888 0.012389 0.037701 0.005864
11.86012 9.51801 6.04607 0.063529 -0.026388 -0.075137
10.38582 9.19316 8.56711 -0.024583 0.004050 0.021740
14.06467 11.09952 5.44491 0.153953 0.156815 -0.125688
17.70163 7.40616 6.78293 0.043554 0.117140 0.281290
18.02118 7.71735 9.68147 -0.002776 -0.009112 0.047211
18.16411 5.16727 4.89524 -0.000424 0.029925 0.006182
6.12065 9.96347 5.77974 -0.000027 0.003361 0.000463
6.70486 11.55244 5.26502 -0.003577 -0.003347 -0.006221
7.69931 10.86015 2.34725 -0.006616 0.000486 -0.004018
7.87329 7.47162 5.15854 -0.002088 -0.004530 0.012160
8.97959 7.55063 3.77048 0.002791 0.001507 -0.000816
7.22485 7.59074 3.50151 -0.000128 0.002566 -0.001533
3.32566 9.23554 2.67125 -0.000753 -0.001928 -0.000623
3.65528 8.75669 4.35537 -0.000828 0.002648 -0.004106
4.79348 8.31444 3.06815 -0.005765 -0.009152 -0.003320
5.24756 11.68417 1.62681 -0.007328 0.006551 -0.006538
3.15553 11.67929 4.48474 -0.013457 -0.016278 0.009506
11.32145 11.17976 4.07050 -0.008991 0.002350 -0.027367
10.79751 11.95643 6.33348 -0.001397 0.023701 0.017960
14.22582 8.45739 6.21042 0.016739 0.006264 -0.009202
13.56755 9.12735 3.96066 -0.065780 -0.144199 -0.063833
10.31826 7.45545 6.68022 -0.034078 -0.048519 0.007829
12.44596 7.75317 7.87139 0.017069 -0.012343 0.014833
9.43768 9.52390 8.39995 0.020074 -0.007038 0.005737
10.86674 9.80265 9.22508 -0.011200 0.001975 -0.000224
14.83335 11.37327 4.82627 -0.179948 -0.125776 -0.046773
14.22967 11.53505 6.34908 -0.205891 0.040987 0.032101
19.21345 12.81094 8.38018 0.024381 0.000994 -0.001604
20.36781 12.40975 7.09998 0.152653 0.044492 0.014513
18.45022 12.51359 4.59766 -0.017079 0.012143 -0.008354
16.47276 11.44120 8.43702 0.167346 0.124668 0.043757
15.90229 10.86223 6.88187 -0.077849 -0.051410 0.034263
16.02726 12.61805 7.15448 0.018085 -0.007664 0.059746
17.81570 16.53178 6.84317 0.005953 -0.007859 0.001253
17.90034 15.63371 8.37848 0.006566 -0.000718 -0.008768
16.87636 15.04115 7.05714 -0.009340 -0.002843 -0.000981
19.37834 15.04631 4.38650 0.000131 -0.004553 -0.002308
20.70487 16.04313 7.51850 -0.003314 -0.004684 -0.009929
19.40724 8.35180 5.06241 0.008583 -0.001479 0.013900
20.23779 8.04647 7.33623 0.029905 -0.018050 0.028379
15.86387 5.78533 5.95157 -0.017752 -0.003801 0.012995
16.87066 7.28040 4.26745 -0.006524 0.031499 -0.034321
15.84355 8.33172 8.48352 0.065919 -0.046510 0.022369
16.44514 5.95168 8.56036 0.019170 0.020088 0.022128
18.21313 8.68497 9.91195 0.016490 0.162782 0.054688
18.82623 7.13682 9.88469 0.137997 -0.109707 0.047682
18.90440 5.39198 4.23254 -0.041555 -0.021605 0.041581
18.45109 4.41206 5.51598 -0.012369 0.036201 -0.046096
-----------------------------------------------------------------------------------
total drift: -0.016270 -0.036993 -0.020431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3438124019 eV
energy without entropy= -383.3839370400 energy(sigma->0) = -383.35718728
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.500 0.013 2.186
5 0.674 1.515 0.017 2.206
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.680 0.988 0.239 1.908
11 0.680 0.984 0.237 1.901
12 0.667 0.969 0.342 1.978
13 0.672 0.960 0.319 1.951
14 0.674 0.967 0.275 1.915
15 0.679 0.983 0.237 1.899
16 0.680 0.979 0.235 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.980 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.198 0.006 3.178
26 0.963 2.235 0.014 3.212
27 0.970 2.228 0.014 3.212
28 0.974 2.195 0.006 3.175
29 0.963 2.244 0.014 3.221
30 0.964 2.231 0.014 3.209
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.165
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.04 91.97
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 679.899
User time (sec): 608.574
System time (sec): 71.325
Elapsed time (sec): 680.024
Maximum memory used (kb): 1292228.
Average memory used (kb): N/A
Minor page faults: 362836
Major page faults: 0
Voluntary context switches: 12273