iterations/neb0_image06_iter23_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 03:00:21
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 0.490- 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 0.361- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.606 0.575 0.439- 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 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 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 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.74 15 1.76 16 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.606 0.258 0.326- 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 0.204- 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 0.423 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 0.475 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 0.562- 5 1.10
56 0.529 0.543 0.458- 5 1.10
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.49
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 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 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)
0.215583750 0.526784820 0.326777140
0.267558500 0.396612060 0.278025530
0.137328220 0.455542120 0.228048770
0.645022660 0.639252100 0.485822060
0.549559780 0.581907410 0.489752810
0.594679190 0.776133190 0.485689120
0.269517880 0.489804810 0.285008210
0.168892080 0.535239130 0.245817320
0.360934360 0.539084820 0.361011230
0.449474410 0.474082230 0.360625620
0.375247160 0.421811450 0.485701540
0.605870570 0.575496800 0.438510160
0.642283550 0.725738360 0.440919530
0.635468990 0.422479550 0.434305230
0.570580930 0.321114400 0.363901330
0.565370890 0.367041270 0.558881960
0.282083480 0.522795210 0.187124180
0.309439770 0.510182190 0.355887820
0.193396410 0.561209960 0.151601960
0.133522930 0.596305520 0.272818360
0.602516920 0.583621610 0.328847310
0.624994800 0.500404140 0.462180110
0.638073510 0.714844160 0.330461340
0.689853690 0.767122490 0.456672820
0.395402140 0.475916010 0.402832720
0.346149750 0.459681750 0.571045040
0.469665760 0.554924290 0.364123400
0.590116280 0.370392080 0.452541570
0.600742110 0.385858280 0.645678350
0.605533840 0.258410470 0.326499490
0.203967450 0.498184010 0.385263120
0.223428610 0.577623230 0.350939940
0.256582190 0.543012070 0.156424060
0.262389650 0.373605590 0.343849160
0.299271440 0.377565950 0.251253090
0.240775120 0.379540550 0.233325400
0.110809380 0.461768860 0.178008590
0.121797010 0.437836250 0.290262450
0.159733110 0.415730000 0.204454600
0.174872390 0.584217920 0.108352230
0.105132630 0.583985660 0.298884160
0.377334780 0.558991630 0.271200480
0.359858390 0.597864620 0.422175950
0.474155570 0.422706200 0.414049570
0.452163790 0.456418890 0.264080690
0.343857640 0.372723630 0.445268510
0.414817820 0.387656290 0.524726650
0.314550050 0.476197380 0.559928110
0.362185940 0.490138130 0.614938390
0.494479750 0.568697280 0.321534700
0.475051160 0.576725550 0.424506980
0.640510150 0.640547420 0.558806930
0.679009010 0.620458050 0.473434290
0.615066120 0.625709550 0.306565030
0.549033380 0.572013020 0.561785120
0.528988900 0.543338330 0.457954110
0.534129110 0.631020460 0.476905620
0.593917260 0.826566920 0.456309700
0.596736060 0.781668980 0.558635560
0.562594880 0.752022520 0.470547610
0.645992020 0.752304050 0.292533240
0.690213790 0.802134740 0.501310240
0.646967640 0.417561000 0.337597270
0.674653030 0.402266040 0.489173920
0.528819600 0.289220980 0.396856920
0.562400270 0.364034990 0.284489030
0.528220020 0.416519050 0.565527790
0.548229990 0.297624190 0.570746520
0.607173400 0.434372670 0.660905640
0.627649490 0.356746250 0.659064570
0.630192020 0.269560600 0.282315750
0.615103570 0.220630800 0.367804320
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)
0.21558375 0.52678482 0.32677714
0.26755850 0.39661206 0.27802553
0.13732822 0.45554212 0.22804877
0.64502266 0.63925210 0.48582206
0.54955978 0.58190741 0.48975281
0.59467919 0.77613319 0.48568912
0.26951788 0.48980481 0.28500821
0.16889208 0.53523913 0.24581732
0.36093436 0.53908482 0.36101123
0.44947441 0.47408223 0.36062562
0.37524716 0.42181145 0.48570154
0.60587057 0.57549680 0.43851016
0.64228355 0.72573836 0.44091953
0.63546899 0.42247955 0.43430523
0.57058093 0.32111440 0.36390133
0.56537089 0.36704127 0.55888196
0.28208348 0.52279521 0.18712418
0.30943977 0.51018219 0.35588782
0.19339641 0.56120996 0.15160196
0.13352293 0.59630552 0.27281836
0.60251692 0.58362161 0.32884731
0.62499480 0.50040414 0.46218011
0.63807351 0.71484416 0.33046134
0.68985369 0.76712249 0.45667282
0.39540214 0.47591601 0.40283272
0.34614975 0.45968175 0.57104504
0.46966576 0.55492429 0.36412340
0.59011628 0.37039208 0.45254157
0.60074211 0.38585828 0.64567835
0.60553384 0.25841047 0.32649949
0.20396745 0.49818401 0.38526312
0.22342861 0.57762323 0.35093994
0.25658219 0.54301207 0.15642406
0.26238965 0.37360559 0.34384916
0.29927144 0.37756595 0.25125309
0.24077512 0.37954055 0.23332540
0.11080938 0.46176886 0.17800859
0.12179701 0.43783625 0.29026245
0.15973311 0.41573000 0.20445460
0.17487239 0.58421792 0.10835223
0.10513263 0.58398566 0.29888416
0.37733478 0.55899163 0.27120048
0.35985839 0.59786462 0.42217595
0.47415557 0.42270620 0.41404957
0.45216379 0.45641889 0.26408069
0.34385764 0.37272363 0.44526851
0.41481782 0.38765629 0.52472665
0.31455005 0.47619738 0.55992811
0.36218594 0.49013813 0.61493839
0.49447975 0.56869728 0.32153470
0.47505116 0.57672555 0.42450698
0.64051015 0.64054742 0.55880693
0.67900901 0.62045805 0.47343429
0.61506612 0.62570955 0.30656503
0.54903338 0.57201302 0.56178512
0.52898890 0.54333833 0.45795411
0.53412911 0.63102046 0.47690562
0.59391726 0.82656692 0.45630970
0.59673606 0.78166898 0.55863556
0.56259488 0.75202252 0.47054761
0.64599202 0.75230405 0.29253324
0.69021379 0.80213474 0.50131024
0.64696764 0.41756100 0.33759727
0.67465303 0.40226604 0.48917392
0.52881960 0.28922098 0.39685692
0.56240027 0.36403499 0.28448903
0.52822002 0.41651905 0.56552779
0.54822999 0.29762419 0.57074652
0.60717340 0.43437267 0.66090564
0.62764949 0.35674625 0.65906457
0.63019202 0.26956060 0.28231575
0.61510357 0.22063080 0.36780432
position of ions in cartesian coordinates (Angst):
6.46751250 10.53569640 4.90165710
8.02675500 7.93224120 4.17038295
4.11984660 9.11084240 3.42073155
19.35067980 12.78504200 7.28733090
16.48679340 11.63814820 7.34629215
17.84037570 15.52266380 7.28533680
8.08553640 9.79609620 4.27512315
5.06676240 10.70478260 3.68725980
10.82803080 10.78169640 5.41516845
13.48423230 9.48164460 5.40938430
11.25741480 8.43622900 7.28552310
18.17611710 11.50993600 6.57765240
19.26850650 14.51476720 6.61379295
19.06406970 8.44959100 6.51457845
17.11742790 6.42228800 5.45851995
16.96112670 7.34082540 8.38322940
8.46250440 10.45590420 2.80686270
9.28319310 10.20364380 5.33831730
5.80189230 11.22419920 2.27402940
4.00568790 11.92611040 4.09227540
18.07550760 11.67243220 4.93270965
18.74984400 10.00808280 6.93270165
19.14220530 14.29688320 4.95692010
20.69561070 15.34244980 6.85009230
11.86206420 9.51832020 6.04249080
10.38449250 9.19363500 8.56567560
14.08997280 11.09848580 5.46185100
17.70348840 7.40784160 6.78812355
18.02226330 7.71716560 9.68517525
18.16601520 5.16820940 4.89749235
6.11902350 9.96368020 5.77894680
6.70285830 11.55246460 5.26409910
7.69746570 10.86024140 2.34636090
7.87168950 7.47211180 5.15773740
8.97814320 7.55131900 3.76879635
7.22325360 7.59081100 3.49988100
3.32428140 9.23537720 2.67012885
3.65391030 8.75672500 4.35393675
4.79199330 8.31460000 3.06681900
5.24617170 11.68435840 1.62528345
3.15397890 11.67971320 4.48326240
11.32004340 11.17983260 4.06800720
10.79575170 11.95729240 6.33263925
14.22466710 8.45412400 6.21074355
13.56491370 9.12837780 3.96121035
10.31572920 7.45447260 6.67902765
12.44453460 7.75312580 7.87089975
9.43650150 9.52394760 8.39892165
10.86557820 9.80276260 9.22407585
14.83439250 11.37394560 4.82302050
14.25153480 11.53451100 6.36760470
19.21530450 12.81094840 8.38210395
20.37027030 12.40916100 7.10151435
18.45198360 12.51419100 4.59847545
16.47100140 11.44026040 8.42677680
15.86966700 10.86676660 6.86931165
16.02387330 12.62040920 7.15358430
17.81751780 16.53133840 6.84464550
17.90208180 15.63337960 8.37953340
16.87784640 15.04045040 7.05821415
19.37976060 15.04608100 4.38799860
20.70641370 16.04269480 7.51965360
19.40902920 8.35122000 5.06395905
20.23959090 8.04532080 7.33760880
15.86458800 5.78441960 5.95285380
16.87200810 7.28069980 4.26733545
15.84660060 8.33038100 8.48291685
16.44689970 5.95248380 8.56119780
18.21520200 8.68745340 9.91358460
18.82948470 7.13492500 9.88596855
18.90576060 5.39121200 4.23473625
18.45310710 4.41261600 5.51706480
--------------------------------------------------------------------------------------------------------
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 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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 2399
Maximum index for augmentation-charges 1427 (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) : 0.1450983E+04 (-0.4422390E+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 = 14852.94340795
-Hartree energ DENC = -20369.05394851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23464311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00274151
eigenvalues EBANDS = -1102.98854523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.98276799 eV
energy without entropy = 1450.98550950 energy(sigma->0) = 1450.98368183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223394E+04 (-0.1147217E+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 = 14852.94340795
-Hartree energ DENC = -20369.05394851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23464311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05634733
eigenvalues EBANDS = -2326.44153547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.58886660 eV
energy without entropy = 227.53251927 energy(sigma->0) = 227.57008415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5929903E+03 (-0.5896956E+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 = 14852.94340795
-Hartree energ DENC = -20369.05394851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23464311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03128442
eigenvalues EBANDS = -2919.40672608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.40138693 eV
energy without entropy = -365.43267135 energy(sigma->0) = -365.41181507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6780127E+02 (-0.6754634E+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 = 14852.94340795
-Hartree energ DENC = -20369.05394851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23464311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03899081
eigenvalues EBANDS = -2987.21570729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20266174 eV
energy without entropy = -433.24165256 energy(sigma->0) = -433.21565868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483591E+01 (-0.1481138E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2871429 magnetization
Broyden mixing:
rms(total) = 0.42647E+01 rms(broyden)= 0.42623E+01
rms(prec ) = 0.44245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -20369.05394851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23464311
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940940
eigenvalues EBANDS = -2988.69971736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.68625323 eV
energy without entropy = -434.72566263 energy(sigma->0) = -434.69938969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582185E+02 (-0.1483357E+02)
number of electron 184.0000000 magnetization
augmentation part 6.3906408 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -20797.32798048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48557110
PAW double counting = 10131.30724657 -9985.82067951
entropy T*S EENTRO = 0.04503320
eigenvalues EBANDS = -2534.73871238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.86440795 eV
energy without entropy = -388.90944114 energy(sigma->0) = -388.87941901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3434961E+01 (-0.1321136E+01)
number of electron 184.0000000 magnetization
augmentation part 6.0999915 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -20940.00088657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64590149
PAW double counting = 15039.59754615 -14894.83242017
entropy T*S EENTRO = 0.02810818
eigenvalues EBANDS = -2396.05280956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42944694 eV
energy without entropy = -385.45755512 energy(sigma->0) = -385.43881634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1465660E+01 (-0.2034457E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1956844 magnetization
Broyden mixing:
rms(total) = 0.42980E+00 rms(broyden)= 0.42974E+00
rms(prec ) = 0.44871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2623 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21013.89967291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61949762
PAW double counting = 17269.84038098 -17125.28916758
entropy T*S EENTRO = 0.04718867
eigenvalues EBANDS = -2324.46712719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96378685 eV
energy without entropy = -384.01097553 energy(sigma->0) = -383.97951641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5490399E+00 (-0.6729357E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1685843 magnetization
Broyden mixing:
rms(total) = 0.12486E+00 rms(broyden)= 0.12462E+00
rms(prec ) = 0.14590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
2.3319 1.0701 1.0701 0.7580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21096.75701969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74639082
PAW double counting = 18943.52760341 -18799.28214869
entropy T*S EENTRO = 0.04819224
eigenvalues EBANDS = -2244.88287855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41474692 eV
energy without entropy = -383.46293915 energy(sigma->0) = -383.43081100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5728788E-01 (-0.4815919E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1563924 magnetization
Broyden mixing:
rms(total) = 0.12095E+00 rms(broyden)= 0.12067E+00
rms(prec ) = 0.13950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.2951 1.2028 0.9525 0.9525 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21114.97327968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28952583
PAW double counting = 19050.07465241 -18905.81436219
entropy T*S EENTRO = 0.05348059
eigenvalues EBANDS = -2227.17258954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35745904 eV
energy without entropy = -383.41093963 energy(sigma->0) = -383.37528590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2264406E-01 (-0.3082266E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1587303 magnetization
Broyden mixing:
rms(total) = 0.10038E+00 rms(broyden)= 0.10005E+00
rms(prec ) = 0.11616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.2227 1.5071 1.0522 1.0522 0.5183 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21123.19542492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40098255
PAW double counting = 19031.43210030 -18887.13560633
entropy T*S EENTRO = 0.05697730
eigenvalues EBANDS = -2219.07895743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33481498 eV
energy without entropy = -383.39179229 energy(sigma->0) = -383.35380742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2625761E-01 (-0.8561157E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1548119 magnetization
Broyden mixing:
rms(total) = 0.62997E-01 rms(broyden)= 0.62804E-01
rms(prec ) = 0.77668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.0370 1.9308 1.1200 1.1200 0.8517 0.3526 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21135.60315026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61226465
PAW double counting = 19019.12312008 -18874.78149207
entropy T*S EENTRO = 0.05090136
eigenvalues EBANDS = -2206.89531467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30855737 eV
energy without entropy = -383.35945873 energy(sigma->0) = -383.32552449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471049E-01 (-0.1541796E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1555004 magnetization
Broyden mixing:
rms(total) = 0.49492E-01 rms(broyden)= 0.49364E-01
rms(prec ) = 0.61799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.4832 2.4832 1.1121 1.1121 0.8973 0.7871 0.3337 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21149.46991235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83679820
PAW double counting = 19014.37949455 -18869.99887016
entropy T*S EENTRO = 0.05200218
eigenvalues EBANDS = -2193.27847284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29384688 eV
energy without entropy = -383.34584906 energy(sigma->0) = -383.31118094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1338318E-01 (-0.1723828E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1522736 magnetization
Broyden mixing:
rms(total) = 0.26898E-01 rms(broyden)= 0.26832E-01
rms(prec ) = 0.36018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.7014 2.7014 1.1086 1.1086 1.0083 0.8273 0.8273 0.3393 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21169.79971753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17305153
PAW double counting = 19008.38708444 -18863.96378400
entropy T*S EENTRO = 0.05057731
eigenvalues EBANDS = -2173.31278900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28046371 eV
energy without entropy = -383.33104102 energy(sigma->0) = -383.29732281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3032654E-02 (-0.1373155E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1494403 magnetization
Broyden mixing:
rms(total) = 0.16907E-01 rms(broyden)= 0.16855E-01
rms(prec ) = 0.24025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
3.1882 2.5411 1.1622 1.1622 0.8806 0.8806 0.9501 0.8058 0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21181.77267313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32022778
PAW double counting = 18988.57934790 -18844.14230208
entropy T*S EENTRO = 0.05010481
eigenvalues EBANDS = -2161.50331518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28349636 eV
energy without entropy = -383.33360117 energy(sigma->0) = -383.30019796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7344077E-02 (-0.3444716E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1487500 magnetization
Broyden mixing:
rms(total) = 0.10796E-01 rms(broyden)= 0.10783E-01
rms(prec ) = 0.16380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
3.6510 2.4666 1.3129 1.1922 1.1922 0.8731 0.8731 0.8165 0.8165 0.3401
0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21189.83321981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38739889
PAW double counting = 18971.52818695 -18827.08231014
entropy T*S EENTRO = 0.05042223
eigenvalues EBANDS = -2153.52643209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29084044 eV
energy without entropy = -383.34126267 energy(sigma->0) = -383.30764785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8707747E-02 (-0.1774385E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1484327 magnetization
Broyden mixing:
rms(total) = 0.85166E-02 rms(broyden)= 0.85088E-02
rms(prec ) = 0.12239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
4.2799 2.4285 2.4285 0.9727 0.9727 1.1035 1.1035 1.0189 0.7143 0.7143
0.3400 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21197.36231415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44894721
PAW double counting = 18963.88725857 -18819.43771842
entropy T*S EENTRO = 0.05002449
eigenvalues EBANDS = -2146.07085943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29954818 eV
energy without entropy = -383.34957267 energy(sigma->0) = -383.31622301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1250038E-01 (-0.2759532E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1478152 magnetization
Broyden mixing:
rms(total) = 0.10202E-01 rms(broyden)= 0.10180E-01
rms(prec ) = 0.11956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
5.0508 2.6018 2.3756 1.2828 1.1217 1.1217 0.9030 0.9030 0.8810 0.3399
0.3399 0.6272 0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21204.58934018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48389338
PAW double counting = 18959.54562828 -18815.09713954
entropy T*S EENTRO = 0.05058952
eigenvalues EBANDS = -2138.89079357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31204856 eV
energy without entropy = -383.36263809 energy(sigma->0) = -383.32891174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5311744E-02 (-0.1174753E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1488684 magnetization
Broyden mixing:
rms(total) = 0.53855E-02 rms(broyden)= 0.53378E-02
rms(prec ) = 0.65354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
5.7590 2.6426 2.4784 1.3003 1.1819 1.1819 0.9285 0.9285 0.8409 0.7805
0.7805 0.3399 0.3399 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21206.92227056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48305253
PAW double counting = 18956.38916379 -18811.93713811
entropy T*S EENTRO = 0.05033187
eigenvalues EBANDS = -2136.56561338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31736031 eV
energy without entropy = -383.36769218 energy(sigma->0) = -383.33413760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5296877E-02 (-0.2930550E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1485490 magnetization
Broyden mixing:
rms(total) = 0.33915E-02 rms(broyden)= 0.33907E-02
rms(prec ) = 0.42674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
6.2266 2.8647 2.4472 1.3989 1.3144 1.3144 0.9925 0.9925 0.8724 0.8724
0.7815 0.7815 0.3399 0.3399 0.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21208.39046255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48533653
PAW double counting = 18960.31975350 -18815.86782742
entropy T*S EENTRO = 0.05041651
eigenvalues EBANDS = -2135.10498729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32265718 eV
energy without entropy = -383.37307369 energy(sigma->0) = -383.33946269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5805564E-02 (-0.3260259E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1483263 magnetization
Broyden mixing:
rms(total) = 0.18281E-02 rms(broyden)= 0.18244E-02
rms(prec ) = 0.24791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
7.0399 3.5565 2.3611 2.1896 1.2547 1.2547 0.9665 0.9665 0.9304 0.9304
0.8544 0.8544 0.6982 0.3399 0.3399 0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21209.22846886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47820735
PAW double counting = 18966.00694684 -18821.55488510
entropy T*S EENTRO = 0.05047356
eigenvalues EBANDS = -2134.26585008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32846275 eV
energy without entropy = -383.37893631 energy(sigma->0) = -383.34528727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4571482E-02 (-0.2788496E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1481424 magnetization
Broyden mixing:
rms(total) = 0.16469E-02 rms(broyden)= 0.16451E-02
rms(prec ) = 0.19394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
7.4584 3.7596 2.4186 2.4186 1.1835 1.1835 1.0538 1.0538 0.8918 0.8918
0.9783 0.8488 0.8488 0.8673 0.3399 0.3399 0.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21209.81983263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47061749
PAW double counting = 18970.89243258 -18826.44050176
entropy T*S EENTRO = 0.05043105
eigenvalues EBANDS = -2133.67129451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33303423 eV
energy without entropy = -383.38346528 energy(sigma->0) = -383.34984458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1403538E-02 (-0.5271630E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1481800 magnetization
Broyden mixing:
rms(total) = 0.82870E-03 rms(broyden)= 0.82728E-03
rms(prec ) = 0.10610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
7.6726 4.0625 2.4576 2.4576 1.2315 1.2315 1.1440 1.1440 1.0710 0.8999
0.8999 0.9687 0.9687 0.7685 0.7685 0.3399 0.3399 0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21209.96872907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46826090
PAW double counting = 18970.26256352 -18825.81015408
entropy T*S EENTRO = 0.05041354
eigenvalues EBANDS = -2133.52190612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33443777 eV
energy without entropy = -383.38485130 energy(sigma->0) = -383.35124228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1035395E-02 (-0.4093610E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1481815 magnetization
Broyden mixing:
rms(total) = 0.67788E-03 rms(broyden)= 0.67625E-03
rms(prec ) = 0.82976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6791
7.9710 4.6665 2.6086 2.6086 2.0586 1.2648 1.0929 1.0929 1.1565 0.9372
0.9372 0.9140 0.9140 0.9274 0.7875 0.7875 0.3399 0.3399 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21210.02713213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46631246
PAW double counting = 18969.47317969 -18825.02097981
entropy T*S EENTRO = 0.05040786
eigenvalues EBANDS = -2133.46237478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33547316 eV
energy without entropy = -383.38588102 energy(sigma->0) = -383.35227578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6528929E-03 (-0.2423940E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1481599 magnetization
Broyden mixing:
rms(total) = 0.36930E-03 rms(broyden)= 0.36831E-03
rms(prec ) = 0.44996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6875
8.2874 5.0963 2.6506 2.6506 2.0021 1.2449 1.2449 1.0997 1.0997 1.0333
1.0333 0.8858 0.8858 0.8666 0.8666 0.8123 0.8123 0.3399 0.3399 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21210.08559970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46598865
PAW double counting = 18968.69981580 -18824.24782473
entropy T*S EENTRO = 0.05040768
eigenvalues EBANDS = -2133.40402731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33612606 eV
energy without entropy = -383.38653374 energy(sigma->0) = -383.35292862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1497609E-03 (-0.4223100E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1481562 magnetization
Broyden mixing:
rms(total) = 0.26885E-03 rms(broyden)= 0.26858E-03
rms(prec ) = 0.33885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
8.2814 5.4600 2.9540 2.5002 1.8129 1.8129 1.3135 1.1748 1.1748 1.0759
1.0759 0.9230 0.9230 0.9240 0.9240 0.8987 0.8015 0.8015 0.3399 0.3399
0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21210.10533553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46576501
PAW double counting = 18968.79886823 -18824.34688764
entropy T*S EENTRO = 0.05040856
eigenvalues EBANDS = -2133.38420798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33627582 eV
energy without entropy = -383.38668437 energy(sigma->0) = -383.35307867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1704201E-03 (-0.4844990E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1481572 magnetization
Broyden mixing:
rms(total) = 0.12279E-03 rms(broyden)= 0.12226E-03
rms(prec ) = 0.16969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
8.6027 5.8511 3.4854 2.5134 2.3197 1.7633 1.3512 1.3512 1.1321 1.1321
1.0236 1.0236 0.9160 0.9160 0.8947 0.8947 0.8896 0.7941 0.7941 0.3399
0.3399 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21210.12517604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46584967
PAW double counting = 18968.70705691 -18824.25504900
entropy T*S EENTRO = 0.05041022
eigenvalues EBANDS = -2133.36465153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33644624 eV
energy without entropy = -383.38685646 energy(sigma->0) = -383.35324964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7568897E-04 (-0.2922590E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1481660 magnetization
Broyden mixing:
rms(total) = 0.11677E-03 rms(broyden)= 0.11667E-03
rms(prec ) = 0.13769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7653
8.6216 5.9904 3.5448 2.4391 2.4391 1.7246 1.7246 1.1895 1.1895 1.2724
1.1019 1.1019 0.9397 0.9397 0.9412 0.9412 0.8627 0.8627 0.7994 0.7994
0.3399 0.3399 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21210.14164537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46572986
PAW double counting = 18968.50640211 -18824.05436620
entropy T*S EENTRO = 0.05041020
eigenvalues EBANDS = -2133.34816606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33652193 eV
energy without entropy = -383.38693212 energy(sigma->0) = -383.35332532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2574134E-04 (-0.1016839E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1481682 magnetization
Broyden mixing:
rms(total) = 0.64506E-04 rms(broyden)= 0.64466E-04
rms(prec ) = 0.81994E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8075
8.6422 6.4685 4.0455 2.6803 2.3755 1.9566 1.9566 1.3980 1.1507 1.1507
0.3399 0.3399 1.1282 1.1282 0.9291 0.9291 0.9598 0.9598 0.9775 0.8813
0.8813 0.8019 0.8019 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21210.14814756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46573389
PAW double counting = 18968.53656182 -18824.08452239
entropy T*S EENTRO = 0.05041113
eigenvalues EBANDS = -2133.34169810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33654767 eV
energy without entropy = -383.38695880 energy(sigma->0) = -383.35335138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2100577E-04 (-0.9845596E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1481669 magnetization
Broyden mixing:
rms(total) = 0.85643E-04 rms(broyden)= 0.85619E-04
rms(prec ) = 0.92901E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7699
8.6929 6.5609 4.0461 2.5740 2.5740 1.6232 1.5374 1.5374 1.2054 1.2054
1.2728 1.2728 0.3399 0.3399 0.9977 0.9977 0.9139 0.9139 1.0041 0.8555
0.8555 0.8451 0.7919 0.7919 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21210.15577453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46577909
PAW double counting = 18968.55754331 -18824.10550600
entropy T*S EENTRO = 0.05041192
eigenvalues EBANDS = -2133.33413600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33656867 eV
energy without entropy = -383.38698059 energy(sigma->0) = -383.35337265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2033787E-05 (-0.2299714E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1481669 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.94340795
-Hartree energ DENC = -21210.15727338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46580585
PAW double counting = 18968.59860551 -18824.14657781
entropy T*S EENTRO = 0.05041103
eigenvalues EBANDS = -2133.33265545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33657071 eV
energy without entropy = -383.38698174 energy(sigma->0) = -383.35337438
--------------------------------------------------------------------------------------------------------
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 -57.5688 2 -57.4069 3 -57.9567 4 -57.6531 5 -57.5404
6 -58.0397 7 -93.0460 8 -93.5082 9 -93.0295 10 -92.7751
11 -92.7501 12 -93.1832 13 -93.5927 14 -93.1325 15 -92.8098
16 -92.7775 17 -79.3499 18 -79.6897 19 -80.4182 20 -80.2320
21 -79.5820 22 -79.8262 23 -80.5220 24 -80.3028 25 -71.9634
26 -72.2003 27 -72.2221 28 -71.9246 29 -72.1414 30 -72.3097
31 -41.6858 32 -41.5923 33 -43.3961 34 -41.2032 35 -41.1595
36 -41.2634 37 -41.7543 38 -41.7890 39 -41.7235 40 -44.7405
41 -44.6765 42 -39.7303 43 -39.7210 44 -39.7422 45 -39.7381
46 -39.7060 47 -39.7892 48 -42.8978 49 -42.9155 50 -42.8856
51 -42.9637 52 -41.7958 53 -41.7151 54 -43.6009 55 -41.4212
56 -41.4196 57 -41.5316 58 -41.8333 59 -41.8619 60 -41.8103
61 -44.8419 62 -44.7475 63 -39.9266 64 -39.8360 65 -39.8337
66 -39.8288 67 -39.7169 68 -39.7890 69 -42.9161 70 -42.9214
71 -43.0145 72 -43.0280
E-fermi : -5.1688 XC(G=0): -1.0257 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0816 2.00000
2 -24.9935 2.00000
3 -24.5293 2.00000
4 -24.4368 2.00000
5 -24.2029 2.00000
6 -24.0453 2.00000
7 -23.6891 2.00000
8 -23.5122 2.00000
9 -20.5530 2.00000
10 -20.5004 2.00000
11 -20.3268 2.00000
12 -20.3207 2.00000
13 -19.5375 2.00000
14 -19.5354 2.00000
15 -17.3294 2.00000
16 -17.2153 2.00000
17 -16.8556 2.00000
18 -16.6856 2.00000
19 -16.4496 2.00000
20 -16.2598 2.00000
21 -13.7352 2.00000
22 -13.5805 2.00000
23 -13.3887 2.00000
24 -13.2149 2.00000
25 -12.8062 2.00000
26 -12.7520 2.00000
27 -12.5816 2.00000
28 -12.4995 2.00000
29 -12.2818 2.00000
30 -12.1187 2.00000
31 -11.7251 2.00000
32 -11.6066 2.00000
33 -11.4256 2.00000
34 -11.3301 2.00000
35 -11.3159 2.00000
36 -11.2780 2.00000
37 -10.5721 2.00000
38 -10.5136 2.00000
39 -10.2725 2.00000
40 -10.1648 2.00000
41 -10.0442 2.00000
42 -9.9117 2.00000
43 -9.8744 2.00000
44 -9.7726 2.00000
45 -9.6690 2.00000
46 -9.6614 2.00000
47 -9.5599 2.00000
48 -9.5333 2.00000
49 -9.4373 2.00000
50 -9.3982 2.00000
51 -9.3159 2.00000
52 -9.2333 2.00000
53 -9.1586 2.00000
54 -9.0812 2.00000
55 -9.0624 2.00000
56 -8.9150 2.00000
57 -8.8352 2.00000
58 -8.6924 2.00000
59 -8.6409 2.00000
60 -8.6236 2.00000
61 -8.4855 2.00000
62 -8.4436 2.00000
63 -8.2115 2.00000
64 -8.1658 2.00000
65 -8.1251 2.00000
66 -8.0543 2.00000
67 -7.9110 2.00000
68 -7.9067 2.00000
69 -7.8692 2.00000
70 -7.7748 2.00000
71 -7.5362 2.00000
72 -7.4638 2.00000
73 -7.4525 2.00000
74 -7.3407 2.00000
75 -7.2101 2.00000
76 -7.1256 2.00000
77 -7.0544 2.00000
78 -7.0187 2.00000
79 -6.8940 2.00000
80 -6.8361 2.00000
81 -6.8054 2.00000
82 -6.7211 2.00000
83 -6.7116 2.00000
84 -6.5431 2.00000
85 -6.1179 2.00000
86 -6.0520 2.00000
87 -5.9261 2.00000
88 -5.8720 2.00001
89 -5.3814 2.06097
90 -5.3738 2.05503
91 -5.3327 1.98975
92 -5.3018 1.89424
93 -0.8354 -0.00000
94 -0.7541 -0.00000
95 -0.3796 -0.00000
96 -0.2912 -0.00000
97 -0.1895 -0.00000
98 -0.1094 -0.00000
99 -0.0372 -0.00000
100 0.0097 -0.00000
101 0.1591 0.00000
102 0.2589 0.00000
103 0.2816 0.00000
104 0.3457 0.00000
105 0.3885 0.00000
106 0.4115 0.00000
107 0.5247 0.00000
108 0.5517 0.00000
109 0.5762 0.00000
110 0.6206 0.00000
111 0.6644 0.00000
112 0.6763 0.00000
113 0.6872 0.00000
114 0.7123 0.00000
115 0.7550 0.00000
116 0.7911 0.00000
117 0.8110 0.00000
118 0.8260 0.00000
119 0.8479 0.00000
120 0.8678 0.00000
121 0.9146 0.00000
122 0.9243 0.00000
123 0.9533 0.00000
124 1.0599 0.00000
125 1.0825 0.00000
126 1.0846 0.00000
127 1.0983 0.00000
128 1.1295 0.00000
129 1.1558 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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 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 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 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
0.004 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 0.203 -0.040 0.015 0.031 -0.006
-3.067 1.326 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -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 4925.65857 4300.48619 5626.78587 683.86688 -462.79169 1302.42130
Hartree 6888.59089 6435.28138 7886.28899 585.52462 -391.51855 1252.20821
E(xc) -723.97399 -724.36802 -724.14596 0.25888 -0.29677 -0.01643
Local -13804.71082-12724.96599-15481.67443 -1262.44884 832.77459 -2556.90303
n-local -65.42953 -62.60586 -64.44336 -0.25855 -0.25530 -1.62853
augment 10.91469 10.17458 10.06740 -0.34319 1.44917 -0.03111
Kinetic 2747.32168 2742.65952 2723.76562 -5.87603 20.83584 5.06674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8657686 -10.5754658 -10.5931213 0.7237656 0.1972950 1.1171527
in kB -1.5782815 -1.8826413 -1.8857843 0.1288445 0.0351224 0.1988752
external PRESSURE = -1.7822357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.754E-04 -.195E-04 0.362E-04
0.600E+02 0.183E+03 0.280E+02 -.597E+02 -.180E+03 -.277E+02 -.314E+00 -.304E+01 -.270E+00 -.228E-05 -.778E-04 -.387E-04
0.156E+03 0.112E+03 0.250E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.259E+01 -.246E+00 -.240E-04 0.445E-04 0.100E-04
-.136E+03 -.323E+02 -.105E+03 0.133E+03 0.326E+02 0.102E+03 0.265E+01 -.255E+00 0.255E+01 -.354E-04 -.670E-04 -.177E-04
0.591E+02 -.690E+02 -.104E+03 -.562E+02 0.684E+02 0.103E+03 -.286E+01 0.527E+00 0.114E+01 -.148E-06 -.490E-04 -.560E-04
0.512E+02 -.153E+03 -.631E+02 -.490E+02 0.151E+03 0.618E+02 -.220E+01 0.165E+01 0.123E+01 0.253E-04 -.137E-03 0.687E-04
0.870E+02 0.551E+02 -.793E+00 -.891E+02 -.569E+02 -.766E+00 0.212E+01 0.178E+01 0.154E+01 0.770E-04 -.411E-05 0.806E-04
0.119E+03 0.232E+02 -.215E+02 -.119E+03 -.261E+02 0.231E+02 0.134E+00 0.286E+01 -.166E+01 0.333E-05 -.115E-03 0.402E-04
-.172E+02 -.160E+03 0.263E+02 0.188E+02 0.162E+03 -.276E+02 -.161E+01 -.241E+01 0.127E+01 0.605E-05 0.992E-04 -.138E-03
-.386E+02 0.100E+03 0.778E+02 0.401E+02 -.101E+03 -.788E+02 -.159E+01 0.539E+00 0.859E+00 0.372E-03 0.192E-03 -.604E-04
0.219E+02 0.164E+03 -.788E+02 -.222E+02 -.166E+03 0.801E+02 0.217E+00 0.212E+01 -.125E+01 0.295E-03 -.269E-03 -.337E-03
-.464E+02 -.525E+02 -.455E+02 0.447E+02 0.554E+02 0.465E+02 0.177E+01 -.297E+01 -.883E+00 0.309E-04 -.143E-03 -.448E-04
-.439E+02 -.915E+02 -.555E+02 0.419E+02 0.911E+02 0.582E+02 0.198E+01 0.419E+00 -.265E+01 -.107E-03 -.169E-03 0.408E-04
-.214E+03 0.104E+03 0.510E+02 0.216E+03 -.106E+03 -.525E+02 -.198E+01 0.224E+01 0.148E+01 -.915E-04 -.116E-03 -.117E-04
0.485E+02 0.105E+03 0.904E+02 -.504E+02 -.105E+03 -.920E+02 0.184E+01 0.407E+00 0.166E+01 0.188E-03 0.241E-05 0.106E-03
0.685E+02 0.115E+03 -.104E+03 -.699E+02 -.115E+03 0.106E+03 0.140E+01 0.205E+00 -.191E+01 0.120E-03 -.200E-04 -.288E-03
-.814E+02 -.646E+02 0.262E+03 0.117E+03 0.618E+02 -.273E+03 -.360E+02 0.278E+01 0.104E+02 0.741E-04 -.432E-04 -.116E-03
0.818E+02 -.562E+02 -.104E+03 -.886E+02 0.533E+02 0.121E+03 0.684E+01 0.284E+01 -.177E+02 -.919E-04 0.414E-04 -.992E-04
0.679E+02 -.112E+03 0.243E+03 -.341E+02 0.103E+03 -.241E+03 -.338E+02 0.860E+01 -.174E+01 -.702E-04 -.133E-03 -.425E-04
0.237E+03 -.228E+03 -.519E+02 -.221E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.857E+01 -.678E-04 -.256E-03 0.153E-03
-.407E+02 0.175E+02 0.297E+03 0.250E+02 -.461E+02 -.315E+03 0.157E+02 0.286E+02 0.183E+02 -.331E-05 -.166E-03 -.122E-03
-.217E+03 0.469E+02 -.829E+02 0.222E+03 -.455E+02 0.975E+02 -.503E+01 -.144E+01 -.147E+02 -.307E-04 -.223E-03 -.701E-04
-.898E+02 -.121E+03 0.252E+03 0.793E+02 0.886E+02 -.258E+03 0.105E+02 0.328E+02 0.560E+01 0.431E-06 -.151E-03 -.771E-04
-.312E+03 -.174E+03 -.277E+02 0.339E+03 0.160E+03 0.438E+01 -.264E+02 0.139E+02 0.233E+02 -.262E-03 -.176E-03 0.108E-03
0.367E+01 0.519E+02 -.874E+01 -.390E+01 -.534E+02 0.937E+01 0.265E+00 0.150E+01 -.676E+00 0.345E-03 0.451E-04 -.303E-03
0.102E+03 0.416E+02 -.205E+03 -.101E+03 -.569E+02 0.208E+03 -.109E+01 0.153E+02 -.321E+01 0.431E-04 0.225E-03 -.229E-04
0.330E+02 -.124E+03 0.809E+02 -.480E+02 0.125E+03 -.869E+02 0.148E+02 -.120E+01 0.596E+01 0.479E-04 0.189E-03 -.169E-03
-.477E+02 0.134E+03 0.303E+00 0.466E+02 -.134E+03 0.118E+00 0.109E+01 0.696E+00 -.464E+00 0.107E-03 -.124E-03 -.124E-03
-.736E+02 0.810E+02 -.213E+03 0.604E+02 -.862E+02 0.219E+03 0.131E+02 0.525E+01 -.569E+01 0.117E-03 -.130E-04 -.284E-03
-.759E+02 0.186E+03 0.102E+03 0.621E+02 -.187E+03 -.108E+03 0.139E+02 0.127E+01 0.601E+01 -.631E-05 0.182E-03 0.119E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.238E-04 0.906E-05 0.974E-05
0.980E+01 -.738E+02 -.428E+02 -.867E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.165E-04 -.127E-04 0.150E-04
0.460E+02 -.465E+02 0.775E+02 -.521E+02 0.499E+02 -.815E+02 0.614E+01 -.337E+01 0.394E+01 0.193E-05 -.347E-05 -.254E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.719E+00 0.229E+01 -.482E+01 0.487E-06 -.187E-04 -.190E-04
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 0.355E-05 -.272E-04 -.964E-05
0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.119E-04 -.171E-04 -.613E-05
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.102E-04 0.703E-05 -.930E-05
0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.144E-04 0.103E-04 0.251E-04
0.346E+01 0.677E+02 0.277E+02 -.203E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.241E-05 -.168E-05 -.934E-05
0.649E+02 -.600E+02 0.934E+02 -.694E+02 0.640E+02 -.990E+02 0.458E+01 -.399E+01 0.566E+01 -.195E-04 -.487E-05 -.377E-04
0.114E+03 0.241E+00 -.450E+02 -.121E+03 -.211E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.882E-04 -.443E-04 0.664E-04
-.104E+02 -.345E+02 0.493E+02 0.115E+02 0.354E+02 -.522E+02 -.103E+01 -.869E+00 0.287E+01 0.576E-04 0.263E-04 -.190E-04
0.976E+01 -.629E+02 -.275E+02 -.981E+01 0.654E+02 0.294E+02 0.581E-01 -.245E+01 -.190E+01 0.325E-04 0.447E-04 -.151E-04
-.932E+01 0.408E+02 -.897E+01 0.108E+02 -.428E+02 0.106E+02 -.150E+01 0.209E+01 -.162E+01 0.648E-04 0.338E-05 -.193E-04
-.457E+01 0.234E+02 0.580E+02 0.469E+01 -.243E+02 -.610E+02 -.165E+00 0.721E+00 0.299E+01 0.590E-04 0.217E-04 -.673E-05
0.273E+02 0.603E+02 -.184E+01 -.293E+02 -.623E+02 0.586E+00 0.195E+01 0.205E+01 0.126E+01 0.126E-04 -.756E-04 -.654E-04
-.149E+02 0.444E+02 -.327E+02 0.174E+02 -.458E+02 0.339E+02 -.247E+01 0.145E+01 -.123E+01 0.938E-04 -.495E-04 -.346E-04
0.870E+02 -.192E+02 -.264E+02 -.937E+02 0.214E+02 0.253E+02 0.673E+01 -.225E+01 0.114E+01 -.224E-03 0.947E-04 -.258E-04
-.177E+02 -.433E+02 -.792E+02 0.211E+02 0.475E+02 0.840E+02 -.338E+01 -.421E+01 -.472E+01 0.122E-03 0.167E-03 0.160E-03
-.394E+02 -.368E+02 0.694E+02 0.445E+02 0.388E+02 -.741E+02 -.518E+01 -.201E+01 0.457E+01 -.638E-04 -.202E-04 0.459E-04
0.733E+01 -.548E+02 -.596E+02 -.645E+01 0.580E+02 0.659E+02 -.108E+01 -.316E+01 -.639E+01 0.119E-04 -.345E-04 -.113E-03
-.216E+02 -.109E+02 -.862E+02 0.210E+02 0.110E+02 0.914E+02 0.609E+00 -.817E-01 -.523E+01 -.122E-04 -.720E-05 -.226E-05
-.952E+02 0.159E+02 -.775E+01 0.100E+03 -.177E+02 0.691E+01 -.491E+01 0.184E+01 0.850E+00 -.328E-04 -.165E-04 -.843E-05
-.381E+02 -.630E+02 0.758E+02 0.411E+02 0.699E+02 -.788E+02 -.303E+01 -.683E+01 0.294E+01 -.136E-04 -.530E-04 -.182E-04
0.121E+02 -.566E+01 -.839E+02 -.121E+02 0.472E+01 0.892E+02 0.142E+00 0.102E+01 -.530E+01 0.535E-05 -.394E-05 0.113E-04
0.325E+02 0.255E+02 0.923E+00 -.355E+02 -.295E+02 -.321E+01 0.306E+01 0.389E+01 0.238E+01 -.163E-04 -.130E-04 -.373E-04
0.382E+02 -.685E+02 -.109E+02 -.404E+02 0.732E+02 0.101E+02 0.223E+01 -.472E+01 0.907E+00 -.830E-05 -.145E-04 -.892E-05
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.162E+02 0.169E+00 -.493E+01 0.213E+01 0.141E-05 -.373E-04 0.170E-04
0.355E+01 -.361E+02 -.736E+02 -.332E+01 0.367E+02 0.790E+02 -.229E+00 -.560E+00 -.532E+01 0.242E-05 -.244E-04 0.442E-04
0.614E+02 -.161E+02 -.350E+00 -.661E+02 0.138E+02 -.754E+00 0.475E+01 0.232E+01 0.110E+01 -.138E-05 -.344E-04 0.112E-04
-.360E+02 -.894E+02 0.870E+02 0.380E+02 0.957E+02 -.921E+02 -.202E+01 -.628E+01 0.504E+01 0.514E-05 -.729E-05 -.538E-04
-.380E+02 -.905E+02 -.711E+02 0.383E+02 0.966E+02 0.768E+02 -.342E+00 -.605E+01 -.569E+01 -.227E-04 0.351E-04 0.896E-04
-.480E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.547E+02 -.725E+00 0.153E+00 0.299E+01 -.842E-05 -.241E-04 0.159E-04
-.727E+02 0.259E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.244E+01 0.834E+00 -.171E+01 -.252E-04 -.229E-04 -.243E-04
0.361E+02 0.459E+02 0.572E+00 -.388E+02 -.473E+02 0.417E+00 0.263E+01 0.134E+01 -.989E+00 0.501E-04 0.136E-04 -.154E-05
0.550E+01 0.255E+01 0.537E+02 -.605E+01 -.748E+00 -.563E+02 0.542E+00 -.179E+01 0.249E+01 0.326E-04 -.146E-04 0.380E-04
0.338E+02 -.127E+01 -.302E+02 -.361E+02 0.326E+01 0.304E+02 0.231E+01 -.201E+01 -.205E+00 0.411E-04 -.673E-05 -.385E-04
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.615E+02 0.260E+02 0.110E+01 0.286E+01 -.397E+00 0.367E-04 0.126E-04 -.619E-04
-.296E+02 -.577E+02 -.562E+02 0.309E+02 0.647E+02 0.579E+02 -.130E+01 -.690E+01 -.171E+01 0.124E-04 0.255E-04 -.324E-04
-.769E+02 0.578E+02 -.455E+02 0.827E+02 -.621E+02 0.471E+02 -.569E+01 0.418E+01 -.151E+01 0.275E-04 -.108E-04 -.536E-04
-.711E+02 0.120E+02 0.650E+02 0.763E+02 -.105E+02 -.697E+02 -.514E+01 -.154E+01 0.476E+01 -.491E-04 0.255E-04 0.773E-04
-.359E+02 0.837E+02 -.328E+02 0.378E+02 -.890E+02 0.371E+02 -.194E+01 0.537E+01 -.431E+01 -.228E-04 0.106E-03 -.231E-04
-----------------------------------------------------------------------------------------------
0.380E+02 -.576E+02 -.320E+02 -.995E-13 0.256E-12 -.782E-12 -.380E+02 0.575E+02 0.320E+02 0.100E-02 -.145E-02 -.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46751 10.53570 4.90166 0.000163 0.000003 -0.002005
8.02675 7.93224 4.17038 0.001279 -0.004036 0.002751
4.11985 9.11084 3.42073 0.002350 0.001999 -0.001849
19.35068 12.78504 7.28733 0.061165 0.008542 0.001443
16.48679 11.63815 7.34629 0.047506 -0.023397 0.070616
17.84038 15.52266 7.28534 -0.000666 0.000474 -0.002793
8.08554 9.79610 4.27512 -0.025621 -0.010936 -0.018736
5.06676 10.70478 3.68726 -0.007121 0.004048 -0.003579
10.82803 10.78170 5.41517 -0.019835 -0.006353 0.002123
13.48423 9.48164 5.40938 -0.074147 0.009999 -0.108061
11.25741 8.43623 7.28552 -0.009361 -0.000768 0.020952
18.17612 11.50994 6.57765 0.008033 -0.014403 0.092549
19.26851 14.51477 6.61379 0.034314 0.016666 0.002410
19.06407 8.44959 6.51458 0.001030 -0.004965 0.032259
17.11743 6.42229 5.45852 0.001946 0.014784 0.041481
16.96113 7.34083 8.38323 0.035385 0.035221 0.066982
8.46250 10.45590 2.80686 0.001739 -0.012850 -0.009644
9.28319 10.20364 5.33832 0.004739 0.022530 0.014154
5.80189 11.22420 2.27403 -0.002685 0.006081 0.001762
4.00569 11.92611 4.09228 -0.004652 -0.004605 0.005410
18.07551 11.67243 4.93271 -0.029037 0.003705 0.023792
18.74984 10.00808 6.93270 0.042052 0.020584 -0.010528
19.14221 14.29688 4.95692 0.010390 -0.002229 -0.003812
20.69561 15.34245 6.85009 0.002669 0.021678 -0.008187
11.86206 9.51832 6.04249 0.034083 -0.000635 -0.052613
10.38449 9.19364 8.56568 -0.002503 0.000926 0.004878
14.08997 11.09849 5.46185 -0.133544 0.018469 -0.037396
17.70349 7.40784 6.78812 -0.004814 -0.013533 -0.043873
18.02226 7.71717 9.68518 -0.092202 -0.027340 -0.041494
18.16602 5.16821 4.89749 0.030367 -0.022120 0.001798
6.11902 9.96368 5.77895 0.000611 0.001908 -0.001647
6.70286 11.55246 5.26410 0.000290 -0.001416 -0.005401
7.69747 10.86024 2.34636 -0.002692 0.000052 -0.004396
7.87169 7.47211 5.15774 -0.001412 -0.003283 0.003188
8.97814 7.55132 3.76880 -0.000561 -0.002125 0.001646
7.22325 7.59081 3.49988 0.000054 0.001085 0.000881
3.32428 9.23538 2.67013 -0.000417 0.000968 -0.001090
3.65391 8.75672 4.35394 -0.001188 0.002647 -0.002723
4.79199 8.31460 3.06682 -0.004722 -0.005006 -0.001939
5.24617 11.68436 1.62528 -0.002348 0.001298 0.001610
3.15398 11.67971 4.48326 0.000758 -0.009193 0.002611
11.32004 11.17983 4.06801 -0.008879 -0.000304 -0.007912
10.79575 11.95729 6.33264 0.001001 0.002930 0.002926
14.22467 8.45412 6.21074 0.008913 0.037112 -0.020842
13.56491 9.12838 3.96121 -0.047150 -0.086999 -0.008327
10.31573 7.45447 6.67903 -0.022149 -0.028046 0.004275
12.44453 7.75313 7.87090 0.000600 -0.002216 0.003079
9.43650 9.52395 8.39892 0.004274 -0.000524 0.004907
10.86558 9.80276 9.22408 -0.012528 -0.001711 -0.004377
14.83439 11.37395 4.82302 -0.016630 -0.021262 -0.091485
14.25153 11.53451 6.36760 -0.193196 0.039098 -0.095072
19.21530 12.81095 8.38210 0.028641 0.004465 -0.000602
20.37027 12.40916 7.10151 0.095360 0.037283 0.014259
18.45198 12.51419 4.59848 -0.013530 0.004768 -0.002020
16.47100 11.44026 8.42678 0.119943 0.076792 0.056070
15.86967 10.86677 6.86931 0.061341 -0.040566 0.095624
16.02387 12.62041 7.15358 0.038877 -0.048007 0.053136
17.81752 16.53134 6.84465 0.001567 -0.000603 -0.001976
17.90208 15.63338 8.37953 0.004213 -0.000153 -0.003182
16.87785 15.04045 7.05821 -0.005412 -0.000566 -0.000993
19.37976 15.04608 4.38800 0.001826 0.000524 -0.007583
20.70641 16.04269 7.51965 0.000398 0.011856 0.005174
19.40903 8.35122 5.06396 0.002903 -0.005537 -0.015537
20.23959 8.04532 7.33761 0.009744 -0.010425 -0.001738
15.86459 5.78442 5.95285 -0.006471 -0.005965 -0.000681
16.87201 7.28070 4.26734 -0.003136 0.012890 -0.020368
15.84660 8.33038 8.48292 0.014084 -0.018358 0.002685
16.44690 5.95248 8.56120 -0.002794 -0.010312 -0.005018
18.21520 8.68745 9.91358 0.011094 0.051132 0.011720
18.82948 7.13493 9.88597 0.057182 -0.034315 0.015349
18.90576 5.39121 4.23474 -0.019509 -0.009027 0.012511
18.45311 4.41262 5.51706 -0.011975 0.021573 -0.027532
-----------------------------------------------------------------------------------
total drift: -0.001950 -0.044704 -0.008710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3365707068 eV
energy without entropy= -383.3869817400 energy(sigma->0) = -383.35337438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.498 0.013 2.183
5 0.674 1.513 0.017 2.204
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 0.961 0.266 1.905
10 0.680 0.986 0.239 1.905
11 0.679 0.983 0.236 1.898
12 0.666 0.966 0.339 1.971
13 0.672 0.960 0.318 1.951
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.963 2.234 0.014 3.212
27 0.969 2.232 0.014 3.215
28 0.975 2.195 0.006 3.176
29 0.961 2.242 0.014 3.218
30 0.964 2.232 0.014 3.210
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 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 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 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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): 702.153
User time (sec): 634.492
System time (sec): 67.661
Elapsed time (sec): 704.912
Maximum memory used (kb): 1291156.
Average memory used (kb): N/A
Minor page faults: 369183
Major page faults: 0
Voluntary context switches: 11959