./iterations/neb0_image03_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 02:00:17
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.77
29 0.608 0.384 0.658- 69 1.02 70 1.02 16 1.71
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.369 0.560 0.259- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207696260 0.528241910 0.314020840
0.259637560 0.398076970 0.265246310
0.129444360 0.457014730 0.215290010
0.652537670 0.637639550 0.498618960
0.556118840 0.579944460 0.500231620
0.602580020 0.774708630 0.498507910
0.261604790 0.491241460 0.272271220
0.161011270 0.536698020 0.233014300
0.353096530 0.540461070 0.348369200
0.442157460 0.475837910 0.348846160
0.367453180 0.423328290 0.472718520
0.613103650 0.573784860 0.450769750
0.650159250 0.724235050 0.453745330
0.643355810 0.421182050 0.447230140
0.578428430 0.319806980 0.376795480
0.573336430 0.365628190 0.571914140
0.274151510 0.524187990 0.174382060
0.301664540 0.511511770 0.343088160
0.185539320 0.562546890 0.138750700
0.125700260 0.597833210 0.260083710
0.610580970 0.582094290 0.341092970
0.632822550 0.499089990 0.475009910
0.646009360 0.713446260 0.343258770
0.697772010 0.765636040 0.469436170
0.387812420 0.477553440 0.389989980
0.338303100 0.461109530 0.558138040
0.463949690 0.555652410 0.354742410
0.597995850 0.368888090 0.465085140
0.608454920 0.384370360 0.658493950
0.613425180 0.256987160 0.339323040
0.196085340 0.499617920 0.372492610
0.215562510 0.579080370 0.338151680
0.248698460 0.544484020 0.143608900
0.254483390 0.375031140 0.331030300
0.291347010 0.379005540 0.238503850
0.232866790 0.380978170 0.220540260
0.102934640 0.463249190 0.165228020
0.113900040 0.439298910 0.277485520
0.151847050 0.417200230 0.191692190
0.166994890 0.585652190 0.095622420
0.097293050 0.585483330 0.286058130
0.369480930 0.560459110 0.258552890
0.351950660 0.599318090 0.409396800
0.466262730 0.423641370 0.401538490
0.444345310 0.458534200 0.252132910
0.335987190 0.374192470 0.432422950
0.406920200 0.389067020 0.511961330
0.306689800 0.477622450 0.547166560
0.354277880 0.491556880 0.602082310
0.487091580 0.570575290 0.309277880
0.469761690 0.577891450 0.414629740
0.648391650 0.639126980 0.571699470
0.686604720 0.618900720 0.486159050
0.623024420 0.624370380 0.319216820
0.556129070 0.570053480 0.572388350
0.534270090 0.542788950 0.468358200
0.541554600 0.629792270 0.489063870
0.601798030 0.825123960 0.469079720
0.604608680 0.780242750 0.571459130
0.570506760 0.750574420 0.483328300
0.653884860 0.750887540 0.305273910
0.698103660 0.800687510 0.514073840
0.654846950 0.416098010 0.350384220
0.682518020 0.400791260 0.501936990
0.536648520 0.287785200 0.409578840
0.570253040 0.362585750 0.297189980
0.536074100 0.414998610 0.578052290
0.556144870 0.296118030 0.583463770
0.615094570 0.432995410 0.673582440
0.635569770 0.355330100 0.671842440
0.638023340 0.268125820 0.295087190
0.622943840 0.219248880 0.380548700
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)
0.20769626 0.52824191 0.31402084
0.25963756 0.39807697 0.26524631
0.12944436 0.45701473 0.21529001
0.65253767 0.63763955 0.49861896
0.55611884 0.57994446 0.50023162
0.60258002 0.77470863 0.49850791
0.26160479 0.49124146 0.27227122
0.16101127 0.53669802 0.23301430
0.35309653 0.54046107 0.34836920
0.44215746 0.47583791 0.34884616
0.36745318 0.42332829 0.47271852
0.61310365 0.57378486 0.45076975
0.65015925 0.72423505 0.45374533
0.64335581 0.42118205 0.44723014
0.57842843 0.31980698 0.37679548
0.57333643 0.36562819 0.57191414
0.27415151 0.52418799 0.17438206
0.30166454 0.51151177 0.34308816
0.18553932 0.56254689 0.13875070
0.12570026 0.59783321 0.26008371
0.61058097 0.58209429 0.34109297
0.63282255 0.49908999 0.47500991
0.64600936 0.71344626 0.34325877
0.69777201 0.76563604 0.46943617
0.38781242 0.47755344 0.38998998
0.33830310 0.46110953 0.55813804
0.46394969 0.55565241 0.35474241
0.59799585 0.36888809 0.46508514
0.60845492 0.38437036 0.65849395
0.61342518 0.25698716 0.33932304
0.19608534 0.49961792 0.37249261
0.21556251 0.57908037 0.33815168
0.24869846 0.54448402 0.14360890
0.25448339 0.37503114 0.33103030
0.29134701 0.37900554 0.23850385
0.23286679 0.38097817 0.22054026
0.10293464 0.46324919 0.16522802
0.11390004 0.43929891 0.27748552
0.15184705 0.41720023 0.19169219
0.16699489 0.58565219 0.09562242
0.09729305 0.58548333 0.28605813
0.36948093 0.56045911 0.25855289
0.35195066 0.59931809 0.40939680
0.46626273 0.42364137 0.40153849
0.44434531 0.45853420 0.25213291
0.33598719 0.37419247 0.43242295
0.40692020 0.38906702 0.51196133
0.30668980 0.47762245 0.54716656
0.35427788 0.49155688 0.60208231
0.48709158 0.57057529 0.30927788
0.46976169 0.57789145 0.41462974
0.64839165 0.63912698 0.57169947
0.68660472 0.61890072 0.48615905
0.62302442 0.62437038 0.31921682
0.55612907 0.57005348 0.57238835
0.53427009 0.54278895 0.46835820
0.54155460 0.62979227 0.48906387
0.60179803 0.82512396 0.46907972
0.60460868 0.78024275 0.57145913
0.57050676 0.75057442 0.48332830
0.65388486 0.75088754 0.30527391
0.69810366 0.80068751 0.51407384
0.65484695 0.41609801 0.35038422
0.68251802 0.40079126 0.50193699
0.53664852 0.28778520 0.40957884
0.57025304 0.36258575 0.29718998
0.53607410 0.41499861 0.57805229
0.55614487 0.29611803 0.58346377
0.61509457 0.43299541 0.67358244
0.63556977 0.35533010 0.67184244
0.63802334 0.26812582 0.29508719
0.62294384 0.21924888 0.38054870
position of ions in cartesian coordinates (Angst):
6.23088780 10.56483820 4.71031260
7.78912680 7.96153940 3.97869465
3.88333080 9.14029460 3.22935015
19.57613010 12.75279100 7.47928440
16.68356520 11.59888920 7.50347430
18.07740060 15.49417260 7.47761865
7.84814370 9.82482920 4.08406830
4.83033810 10.73396040 3.49521450
10.59289590 10.80922140 5.22553800
13.26472380 9.51675820 5.23269240
11.02359540 8.46656580 7.09077780
18.39310950 11.47569720 6.76154625
19.50477750 14.48470100 6.80617995
19.30067430 8.42364100 6.70845210
17.35285290 6.39613960 5.65193220
17.20009290 7.31256380 8.57871210
8.22454530 10.48375980 2.61573090
9.04993620 10.23023540 5.14632240
5.56617960 11.25093780 2.08126050
3.77100780 11.95666420 3.90125565
18.31742910 11.64188580 5.11639455
18.98467650 9.98179980 7.12514865
19.38028080 14.26892520 5.14888155
20.93316030 15.31272080 7.04154255
11.63437260 9.55106880 5.84984970
10.14909300 9.22219060 8.37207060
13.91849070 11.11304820 5.32113615
17.93987550 7.37776180 6.97627710
18.25364760 7.68740720 9.87740925
18.40275540 5.13974320 5.08984560
5.88256020 9.99235840 5.58738915
6.46687530 11.58160740 5.07227520
7.46095380 10.88968040 2.15413350
7.63450170 7.50062280 4.96545450
8.74041030 7.58011080 3.57755775
6.98600370 7.61956340 3.30810390
3.08803920 9.26498380 2.47842030
3.41700120 8.78597820 4.16228280
4.55541150 8.34400460 2.87538285
5.00984670 11.71304380 1.43433630
2.91879150 11.70966660 4.29087195
11.08442790 11.20918220 3.87829335
10.55851980 11.98636180 6.14095200
13.98788190 8.47282740 6.02307735
13.33035930 9.17068400 3.78199365
10.07961570 7.48384940 6.48634425
12.20760600 7.78134040 7.67941995
9.20069400 9.55244900 8.20749840
10.62833640 9.83113760 9.03123465
14.61274740 11.41150580 4.63916820
14.09285070 11.55782900 6.21944610
19.45174950 12.78253960 8.57549205
20.59814160 12.37801440 7.29238575
18.69073260 12.48740760 4.78825230
16.68387210 11.40106960 8.58582525
16.02810270 10.85577900 7.02537300
16.24663800 12.59584540 7.33595805
18.05394090 16.50247920 7.03619580
18.13826040 15.60485500 8.57188695
17.11520280 15.01148840 7.24992450
19.61654580 15.01775080 4.57910865
20.94310980 16.01375020 7.71110760
19.64540850 8.32196020 5.25576330
20.47554060 8.01582520 7.52905485
16.09945560 5.75570400 6.14368260
17.10759120 7.25171500 4.45784970
16.08222300 8.29997220 8.67078435
16.68434610 5.92236060 8.75195655
18.45283710 8.65990820 10.10373660
19.06709310 7.10660200 10.07763660
19.14070020 5.36251640 4.42630785
18.68831520 4.38497760 5.70823050
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2382
Maximum index for augmentation-charges 1420 (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) : 0.1448902E+04 (-0.4419592E+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 = 14194.47179932
-Hartree energ DENC = -19712.54926242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85652597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00122554
eigenvalues EBANDS = -1102.72811698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.90212363 eV
energy without entropy = 1448.90089809 energy(sigma->0) = 1448.90171511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224119E+04 (-0.1148323E+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 = 14194.47179932
-Hartree energ DENC = -19712.54926242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85652597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03281917
eigenvalues EBANDS = -2326.87878221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.78305203 eV
energy without entropy = 224.75023285 energy(sigma->0) = 224.77211230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872322E+03 (-0.5835522E+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 = 14194.47179932
-Hartree energ DENC = -19712.54926242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85652597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02484424
eigenvalues EBANDS = -2914.10297207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.44911277 eV
energy without entropy = -362.47395700 energy(sigma->0) = -362.45739418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094317E+02 (-0.7070957E+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 = 14194.47179932
-Hartree energ DENC = -19712.54926242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85652597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03914242
eigenvalues EBANDS = -2985.06043611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39227863 eV
energy without entropy = -433.43142105 energy(sigma->0) = -433.40532610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591240E+01 (-0.1588536E+01)
number of electron 184.0000006 magnetization
augmentation part 8.2853854 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -19712.54926242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85652597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938752
eigenvalues EBANDS = -2986.65192084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98351826 eV
energy without entropy = -435.02290578 energy(sigma->0) = -434.99664743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593131E+02 (-0.1479547E+02)
number of electron 184.0000009 magnetization
augmentation part 6.3925851 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21188E+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 = 14194.47179932
-Hartree energ DENC = -20141.16871142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15492520
PAW double counting = 10124.73750067 -9979.24673358
entropy T*S EENTRO = 0.04800784
eigenvalues EBANDS = -2532.29070020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05220658 eV
energy without entropy = -389.10021442 energy(sigma->0) = -389.06820920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447876E+01 (-0.1373825E+01)
number of electron 184.0000008 magnetization
augmentation part 6.0994920 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20284.25878884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36818250
PAW double counting = 15023.30560328 -14878.53773953
entropy T*S EENTRO = 0.02663526
eigenvalues EBANDS = -2393.22172857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60433097 eV
energy without entropy = -385.63096623 energy(sigma->0) = -385.61320939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1468953E+01 (-0.2158929E+00)
number of electron 184.0000008 magnetization
augmentation part 6.1961870 magnetization
Broyden mixing:
rms(total) = 0.43364E+00 rms(broyden)= 0.43357E+00
rms(prec ) = 0.45307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2737 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20357.25186766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33162972
PAW double counting = 17239.86485140 -17095.30561518
entropy T*S EENTRO = 0.03754992
eigenvalues EBANDS = -2322.52543150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13537838 eV
energy without entropy = -384.17292830 energy(sigma->0) = -384.14789502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5405172E+00 (-0.1686029E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1682302 magnetization
Broyden mixing:
rms(total) = 0.13563E+00 rms(broyden)= 0.13548E+00
rms(prec ) = 0.15403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.2873 1.0950 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20440.17625588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53303820
PAW double counting = 18932.79740843 -18788.54760691
entropy T*S EENTRO = 0.02230922
eigenvalues EBANDS = -2242.93725913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59486116 eV
energy without entropy = -383.61717038 energy(sigma->0) = -383.60229757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7243501E-01 (-0.2507647E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1602102 magnetization
Broyden mixing:
rms(total) = 0.10212E+00 rms(broyden)= 0.10195E+00
rms(prec ) = 0.11901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
2.3093 1.0880 1.0384 0.7877 0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20456.59312689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95066179
PAW double counting = 18990.11565539 -18845.83512931
entropy T*S EENTRO = 0.03493093
eigenvalues EBANDS = -2226.90892298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52242615 eV
energy without entropy = -383.55735708 energy(sigma->0) = -383.53406979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1885913E-01 (-0.2915876E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1555236 magnetization
Broyden mixing:
rms(total) = 0.98455E-01 rms(broyden)= 0.98269E-01
rms(prec ) = 0.11596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
2.2473 1.3301 1.1056 1.1056 0.9135 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20466.12807943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16822037
PAW double counting = 19016.36294150 -18872.05769436
entropy T*S EENTRO = 0.03844903
eigenvalues EBANDS = -2217.60090903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50356702 eV
energy without entropy = -383.54201605 energy(sigma->0) = -383.51638336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2186421E-01 (-0.2676118E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1594631 magnetization
Broyden mixing:
rms(total) = 0.94727E-01 rms(broyden)= 0.94465E-01
rms(prec ) = 0.10798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
2.1070 1.8230 1.0618 1.0618 0.7330 0.7330 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20480.73696947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38856976
PAW double counting = 18999.21060159 -18854.84929719
entropy T*S EENTRO = 0.04213409
eigenvalues EBANDS = -2203.25024651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48170281 eV
energy without entropy = -383.52383690 energy(sigma->0) = -383.49574750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2089427E-01 (-0.1513850E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1545463 magnetization
Broyden mixing:
rms(total) = 0.62874E-01 rms(broyden)= 0.62601E-01
rms(prec ) = 0.75518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
2.1204 2.1204 1.0882 1.0882 0.7468 0.7468 0.4498 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20489.85408434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55851926
PAW double counting = 18991.49991432 -18847.11898055
entropy T*S EENTRO = 0.04318433
eigenvalues EBANDS = -2194.30286647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46080853 eV
energy without entropy = -383.50399287 energy(sigma->0) = -383.47520331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1048093E-01 (-0.2816934E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1529507 magnetization
Broyden mixing:
rms(total) = 0.35593E-01 rms(broyden)= 0.35474E-01
rms(prec ) = 0.46454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.6123 2.6123 1.0964 1.0964 0.9049 0.9049 0.8376 0.4153 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20501.65149953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75167633
PAW double counting = 18984.50884084 -18840.10191834
entropy T*S EENTRO = 0.04069247
eigenvalues EBANDS = -2182.71162429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45032761 eV
energy without entropy = -383.49102008 energy(sigma->0) = -383.46389177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2902907E-02 (-0.1769116E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1501995 magnetization
Broyden mixing:
rms(total) = 0.22549E-01 rms(broyden)= 0.22460E-01
rms(prec ) = 0.29821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
2.8988 2.5999 1.1303 1.1303 1.0347 0.8885 0.8885 0.5403 0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20521.01842369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03089766
PAW double counting = 18958.89457506 -18814.45005381
entropy T*S EENTRO = 0.03962292
eigenvalues EBANDS = -2163.65754776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44742470 eV
energy without entropy = -383.48704762 energy(sigma->0) = -383.46063234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4222123E-02 (-0.5832222E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1498142 magnetization
Broyden mixing:
rms(total) = 0.19740E-01 rms(broyden)= 0.19712E-01
rms(prec ) = 0.25207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
3.3512 2.5312 0.9645 0.9645 1.1120 1.1120 1.0199 0.7313 0.7313 0.4201
0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20527.45682375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10356537
PAW double counting = 18950.68025106 -18806.22918699
entropy T*S EENTRO = 0.04003605
eigenvalues EBANDS = -2157.30299348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45164683 eV
energy without entropy = -383.49168288 energy(sigma->0) = -383.46499218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7638555E-02 (-0.3083658E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1486555 magnetization
Broyden mixing:
rms(total) = 0.13190E-01 rms(broyden)= 0.13167E-01
rms(prec ) = 0.17531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
3.7725 2.4688 1.2263 1.2263 1.2027 1.0439 1.0439 0.8400 0.8400 0.5879
0.4274 0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20535.12681622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16592042
PAW double counting = 18933.68840003 -18789.22913334
entropy T*S EENTRO = 0.03986961
eigenvalues EBANDS = -2149.71103080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45928538 eV
energy without entropy = -383.49915499 energy(sigma->0) = -383.47257525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9496175E-02 (-0.2106510E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1484624 magnetization
Broyden mixing:
rms(total) = 0.72427E-02 rms(broyden)= 0.72148E-02
rms(prec ) = 0.10285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
4.5042 2.4597 2.2831 1.1969 1.0418 1.0418 0.9974 0.9974 0.8974 0.8974
0.5909 0.4274 0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20541.47671168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20956941
PAW double counting = 18927.53941479 -18783.07905381
entropy T*S EENTRO = 0.03987519
eigenvalues EBANDS = -2143.41538037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46878156 eV
energy without entropy = -383.50865674 energy(sigma->0) = -383.48207328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1184329E-01 (-0.1760873E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1483226 magnetization
Broyden mixing:
rms(total) = 0.50412E-02 rms(broyden)= 0.50366E-02
rms(prec ) = 0.65595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
5.7919 2.7313 2.4058 1.0771 1.0771 1.2273 1.1250 1.1250 0.8617 0.8617
0.8173 0.5984 0.4276 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20547.51008954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22936752
PAW double counting = 18923.19940464 -18778.73884825
entropy T*S EENTRO = 0.03970116
eigenvalues EBANDS = -2137.41366529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48062484 eV
energy without entropy = -383.52032600 energy(sigma->0) = -383.49385856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6548040E-02 (-0.9942046E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1483942 magnetization
Broyden mixing:
rms(total) = 0.62115E-02 rms(broyden)= 0.61964E-02
rms(prec ) = 0.69808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
5.8472 2.7495 2.4824 1.0825 1.0825 1.1713 1.1535 1.1535 0.8757 0.8757
0.7293 0.7293 0.4275 0.4275 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20550.15606072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23507626
PAW double counting = 18922.64343845 -18778.18214988
entropy T*S EENTRO = 0.03967528
eigenvalues EBANDS = -2134.78065720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48717288 eV
energy without entropy = -383.52684816 energy(sigma->0) = -383.50039798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3643193E-02 (-0.1772853E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1482535 magnetization
Broyden mixing:
rms(total) = 0.49157E-02 rms(broyden)= 0.49150E-02
rms(prec ) = 0.55625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
6.4086 3.1128 2.4809 1.5282 1.5282 1.3599 1.0113 1.0113 0.9773 0.9773
0.8485 0.8485 0.7873 0.4277 0.4277 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20550.57389928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23228478
PAW double counting = 18927.99359464 -18783.53283756
entropy T*S EENTRO = 0.03958910
eigenvalues EBANDS = -2134.36305268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49081608 eV
energy without entropy = -383.53040518 energy(sigma->0) = -383.50401244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5699595E-02 (-0.5703813E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1484235 magnetization
Broyden mixing:
rms(total) = 0.30758E-02 rms(broyden)= 0.30654E-02
rms(prec ) = 0.34236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
6.9324 3.1906 2.3765 1.9326 1.1372 1.1372 1.2158 1.2158 0.9321 0.9321
0.8382 0.8382 0.8509 0.8509 0.5830 0.4277 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.38006321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22290224
PAW double counting = 18934.86527781 -18790.40339982
entropy T*S EENTRO = 0.03951304
eigenvalues EBANDS = -2133.55425065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49651567 eV
energy without entropy = -383.53602871 energy(sigma->0) = -383.50968668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7909220E-03 (-0.5243614E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1483097 magnetization
Broyden mixing:
rms(total) = 0.27475E-02 rms(broyden)= 0.27451E-02
rms(prec ) = 0.30468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
7.1145 3.1680 2.1836 2.1836 1.1925 1.1925 1.2506 1.2506 1.0219 1.0219
0.8688 0.8688 0.8226 0.8226 0.7828 0.5829 0.4277 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.56769890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22247661
PAW double counting = 18934.00906667 -18789.54692139
entropy T*S EENTRO = 0.03949189
eigenvalues EBANDS = -2133.36722638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49730659 eV
energy without entropy = -383.53679848 energy(sigma->0) = -383.51047056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7961053E-03 (-0.5820278E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1481619 magnetization
Broyden mixing:
rms(total) = 0.12025E-02 rms(broyden)= 0.11945E-02
rms(prec ) = 0.14723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
7.5302 3.8499 2.2782 2.2782 1.5535 1.0437 1.0437 1.2907 1.1058 1.1058
0.8665 0.8665 0.9473 0.9473 0.8040 0.8040 0.4277 0.4277 0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.62259026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22044078
PAW double counting = 18932.77556495 -18788.31308223
entropy T*S EENTRO = 0.03945599
eigenvalues EBANDS = -2133.31139686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49810270 eV
energy without entropy = -383.53755869 energy(sigma->0) = -383.51125470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1400995E-02 (-0.5591260E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1481544 magnetization
Broyden mixing:
rms(total) = 0.76297E-03 rms(broyden)= 0.76255E-03
rms(prec ) = 0.92331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5988
7.9043 4.2193 2.4800 2.4800 1.3591 1.3591 1.0212 1.0212 1.1812 1.1812
1.1074 0.8820 0.8820 0.9044 0.9044 0.8249 0.8249 0.4277 0.4277 0.5835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.74078768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21749640
PAW double counting = 18934.00393965 -18789.54163627
entropy T*S EENTRO = 0.03944406
eigenvalues EBANDS = -2133.19146478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49950369 eV
energy without entropy = -383.53894775 energy(sigma->0) = -383.51265171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6222218E-03 (-0.2196657E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1481635 magnetization
Broyden mixing:
rms(total) = 0.51643E-03 rms(broyden)= 0.51594E-03
rms(prec ) = 0.62335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
8.1341 4.8085 2.5404 2.5404 1.6884 1.6884 1.0012 1.0012 1.2096 1.0585
1.0585 1.0864 1.0864 0.8669 0.8669 0.8268 0.7928 0.7928 0.4277 0.4277
0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.80769729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21691569
PAW double counting = 18933.51050939 -18789.04810861
entropy T*S EENTRO = 0.03943020
eigenvalues EBANDS = -2133.12468020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50012591 eV
energy without entropy = -383.53955611 energy(sigma->0) = -383.51326931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3251474E-03 (-0.1004693E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1481335 magnetization
Broyden mixing:
rms(total) = 0.40508E-03 rms(broyden)= 0.40498E-03
rms(prec ) = 0.48038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
8.4259 5.2861 3.0018 2.5478 2.0441 1.5182 1.5182 1.0107 1.0107 1.0714
1.0714 0.4277 0.4277 0.8750 0.8750 1.1059 1.1059 0.9049 0.9049 0.8265
0.8265 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.82949477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21652252
PAW double counting = 18933.21073771 -18788.74851665
entropy T*S EENTRO = 0.03942083
eigenvalues EBANDS = -2133.10262562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50045106 eV
energy without entropy = -383.53987189 energy(sigma->0) = -383.51359134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2415065E-03 (-0.1236804E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1481188 magnetization
Broyden mixing:
rms(total) = 0.49906E-03 rms(broyden)= 0.49763E-03
rms(prec ) = 0.54802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
8.5696 5.6192 3.1172 2.5342 2.1093 1.4586 1.4586 1.3612 0.9872 0.9872
1.0524 1.0524 1.0825 1.0825 0.8754 0.8754 0.4277 0.4277 0.8387 0.8387
0.5836 0.8357 0.8357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.86475155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21679530
PAW double counting = 18932.27458384 -18787.81240014
entropy T*S EENTRO = 0.03940439
eigenvalues EBANDS = -2133.06782932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50069257 eV
energy without entropy = -383.54009696 energy(sigma->0) = -383.51382736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3373959E-04 (-0.1888020E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1481266 magnetization
Broyden mixing:
rms(total) = 0.37675E-03 rms(broyden)= 0.37630E-03
rms(prec ) = 0.40859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
8.5859 5.7441 3.2683 2.5591 1.8585 1.8585 1.4526 1.4526 0.9949 0.9949
1.0772 1.0772 0.4277 0.4277 1.0898 1.0898 0.8723 0.8723 0.5836 0.8598
0.8598 0.8847 0.7983 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.86518361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21656480
PAW double counting = 18932.35030866 -18787.88813819
entropy T*S EENTRO = 0.03940579
eigenvalues EBANDS = -2133.06718868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50072631 eV
energy without entropy = -383.54013210 energy(sigma->0) = -383.51386157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4332689E-04 (-0.2123027E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1481625 magnetization
Broyden mixing:
rms(total) = 0.13452E-03 rms(broyden)= 0.13294E-03
rms(prec ) = 0.15327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
8.7054 6.1448 3.6313 2.5761 2.4254 1.6125 1.6125 1.0005 1.0005 1.1716
1.1716 1.0765 1.0765 1.1012 1.1012 0.4277 0.4277 0.8757 0.8757 0.5836
0.9274 0.9274 0.8559 0.7997 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.87362774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21652193
PAW double counting = 18932.44669783 -18787.98452699
entropy T*S EENTRO = 0.03940432
eigenvalues EBANDS = -2133.05874388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50076963 eV
energy without entropy = -383.54017395 energy(sigma->0) = -383.51390441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2473446E-04 (-0.1201837E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1481592 magnetization
Broyden mixing:
rms(total) = 0.19432E-03 rms(broyden)= 0.19408E-03
rms(prec ) = 0.21058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
8.7531 6.2608 3.8336 2.4897 2.4897 1.7038 1.7038 0.9867 0.9867 1.1969
1.1969 1.0657 1.0657 1.2152 1.0515 1.0515 0.4277 0.4277 0.8701 0.8701
0.5836 0.8020 0.8020 0.8549 0.7991 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.88181675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21660359
PAW double counting = 18932.56699953 -18788.10487121
entropy T*S EENTRO = 0.03940179
eigenvalues EBANDS = -2133.05061624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50079437 eV
energy without entropy = -383.54019616 energy(sigma->0) = -383.51392830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8524454E-05 (-0.4085995E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1481592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.47179932
-Hartree energ DENC = -20551.88317220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21657202
PAW double counting = 18932.62185557 -18788.15969490
entropy T*S EENTRO = 0.03939962
eigenvalues EBANDS = -2133.04926793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50080289 eV
energy without entropy = -383.54020251 energy(sigma->0) = -383.51393610
--------------------------------------------------------------------------------------------------------
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 -57.5678 2 -57.3991 3 -57.9585 4 -57.6652 5 -57.5775
6 -58.0343 7 -93.0434 8 -93.5102 9 -93.0060 10 -92.7397
11 -92.7286 12 -93.1964 13 -93.5887 14 -93.1605 15 -92.7957
16 -92.8922 17 -79.3454 18 -79.6796 19 -80.4198 20 -80.2346
21 -79.5280 22 -79.8451 23 -80.5124 24 -80.3019 25 -71.9199
26 -72.1696 27 -72.1874 28 -71.9474 29 -72.4357 30 -72.2405
31 -41.6846 32 -41.5905 33 -43.3914 34 -41.1976 35 -41.1522
36 -41.2581 37 -41.7567 38 -41.7912 39 -41.7247 40 -44.7418
41 -44.6796 42 -39.7106 43 -39.6907 44 -39.6652 45 -39.7210
46 -39.6817 47 -39.7667 48 -42.8703 49 -42.8919 50 -42.8587
51 -42.9159 52 -41.7877 53 -41.6992 54 -43.5581 55 -41.3997
56 -41.3320 57 -41.4813 58 -41.8273 59 -41.8583 60 -41.8067
61 -44.8367 62 -44.7398 63 -39.9203 64 -39.8919 65 -39.8247
66 -39.8129 67 -39.7941 68 -39.8702 69 -43.1248 70 -43.1196
71 -42.9690 72 -42.9949
E-fermi : -5.1306 XC(G=0): -1.0348 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0726 2.00000
2 -24.9955 2.00000
3 -24.5203 2.00000
4 -24.4397 2.00000
5 -24.1843 2.00000
6 -24.0357 2.00000
7 -23.6766 2.00000
8 -23.5041 2.00000
9 -20.6278 2.00000
10 -20.4613 2.00000
11 -20.3773 2.00000
12 -20.2709 2.00000
13 -19.5748 2.00000
14 -19.4865 2.00000
15 -17.3116 2.00000
16 -17.2161 2.00000
17 -16.8216 2.00000
18 -16.6848 2.00000
19 -16.4178 2.00000
20 -16.2565 2.00000
21 -13.7338 2.00000
22 -13.5749 2.00000
23 -13.3917 2.00000
24 -13.2028 2.00000
25 -12.8185 2.00000
26 -12.7638 2.00000
27 -12.5698 2.00000
28 -12.4990 2.00000
29 -12.2773 2.00000
30 -12.1074 2.00000
31 -11.7397 2.00000
32 -11.5896 2.00000
33 -11.5209 2.00000
34 -11.3824 2.00000
35 -11.2991 2.00000
36 -11.2487 2.00000
37 -10.6060 2.00000
38 -10.4830 2.00000
39 -10.2643 2.00000
40 -10.1591 2.00000
41 -10.0236 2.00000
42 -9.9110 2.00000
43 -9.8662 2.00000
44 -9.7737 2.00000
45 -9.6754 2.00000
46 -9.6427 2.00000
47 -9.5344 2.00000
48 -9.4932 2.00000
49 -9.4344 2.00000
50 -9.3678 2.00000
51 -9.3035 2.00000
52 -9.2238 2.00000
53 -9.1485 2.00000
54 -9.1024 2.00000
55 -9.0574 2.00000
56 -8.9100 2.00000
57 -8.8243 2.00000
58 -8.6987 2.00000
59 -8.6784 2.00000
60 -8.6081 2.00000
61 -8.4663 2.00000
62 -8.4226 2.00000
63 -8.2465 2.00000
64 -8.1592 2.00000
65 -8.1249 2.00000
66 -8.0514 2.00000
67 -7.9516 2.00000
68 -7.9022 2.00000
69 -7.8709 2.00000
70 -7.7782 2.00000
71 -7.5557 2.00000
72 -7.4464 2.00000
73 -7.4387 2.00000
74 -7.3308 2.00000
75 -7.2232 2.00000
76 -7.1070 2.00000
77 -7.0351 2.00000
78 -7.0123 2.00000
79 -6.8941 2.00000
80 -6.8196 2.00000
81 -6.7885 2.00000
82 -6.7292 2.00000
83 -6.7092 2.00000
84 -6.5405 2.00000
85 -6.1283 2.00000
86 -6.0737 2.00000
87 -5.9250 2.00000
88 -5.8513 2.00000
89 -5.5757 2.00721
90 -5.3430 2.06087
91 -5.3036 2.00987
92 -5.2712 1.92204
93 -0.8432 -0.00000
94 -0.7542 -0.00000
95 -0.4095 -0.00000
96 -0.3114 -0.00000
97 -0.1982 -0.00000
98 -0.1176 -0.00000
99 -0.0459 -0.00000
100 -0.0206 -0.00000
101 0.1577 -0.00000
102 0.2338 0.00000
103 0.2833 0.00000
104 0.3566 0.00000
105 0.3848 0.00000
106 0.4004 0.00000
107 0.5060 0.00000
108 0.5199 0.00000
109 0.5577 0.00000
110 0.6186 0.00000
111 0.6447 0.00000
112 0.6581 0.00000
113 0.6769 0.00000
114 0.7096 0.00000
115 0.7559 0.00000
116 0.7703 0.00000
117 0.8096 0.00000
118 0.8184 0.00000
119 0.8278 0.00000
120 0.8556 0.00000
121 0.9055 0.00000
122 0.9186 0.00000
123 0.9288 0.00000
124 1.0530 0.00000
125 1.0602 0.00000
126 1.0775 0.00000
127 1.0934 0.00000
128 1.1172 0.00000
129 1.1615 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 17.997 0.002 0.004 -0.001 -0.006 -0.013 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 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.202 -0.038 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.005 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 -0.017 -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 5021.79295 3841.49806 5331.16794 626.50956 -454.03195 1362.58335
Hartree 7008.00110 5974.11568 7569.76554 527.14764 -380.77741 1313.55188
E(xc) -723.84619 -724.10632 -723.92389 0.27520 -0.29592 -0.08105
Local -14021.44188-11804.99907-14867.84136 -1145.56352 812.97655 -2677.97012
n-local -65.33519 -63.01236 -64.48820 -0.00416 -0.31002 -1.31086
augment 10.96660 10.21300 10.06116 -0.35878 1.47492 -0.03965
Kinetic 2746.29512 2742.56403 2721.42034 -7.61573 20.97747 3.76785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8047528 -10.9642412 -11.0757275 0.3902173 0.0136474 0.5014011
in kB -1.9234589 -1.9518510 -1.9716977 0.0694664 0.0024295 0.0892593
external PRESSURE = -1.9490025 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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-.363E+02 -.625E+02 0.745E+02 0.393E+02 0.694E+02 -.774E+02 -.300E+01 -.686E+01 0.289E+01 -.988E-04 -.320E-04 -.200E-04
0.146E+02 -.412E+01 -.813E+02 -.146E+02 0.315E+01 0.866E+02 0.532E-01 0.992E+00 -.528E+01 -.116E-03 0.441E-04 0.140E-04
0.416E+02 0.250E+02 0.522E+01 -.448E+02 -.287E+02 -.756E+01 0.323E+01 0.368E+01 0.235E+01 -.293E-03 0.643E-04 -.175E-03
0.405E+02 -.652E+02 -.102E+02 -.426E+02 0.700E+02 0.941E+01 0.215E+01 -.480E+01 0.796E+00 -.148E-03 -.258E-04 -.865E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.173E+00 -.493E+01 0.214E+01 -.333E-04 -.210E-03 0.684E-04
0.426E+01 -.354E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.225E+00 -.559E+00 -.532E+01 -.472E-04 -.705E-04 -.943E-04
0.621E+02 -.147E+02 -.410E+00 -.668E+02 0.124E+02 -.695E+00 0.474E+01 0.232E+01 0.111E+01 0.614E-04 -.279E-04 0.212E-04
-.351E+02 -.890E+02 0.868E+02 0.372E+02 0.953E+02 -.918E+02 -.201E+01 -.628E+01 0.505E+01 -.363E-04 -.797E-04 -.226E-04
-.371E+02 -.902E+02 -.710E+02 0.374E+02 0.963E+02 0.767E+02 -.334E+00 -.604E+01 -.567E+01 -.262E-04 -.205E-03 -.134E-03
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.717E+00 0.160E+00 0.298E+01 0.988E-04 0.182E-03 -.103E-03
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.244E+01 0.846E+00 -.170E+01 0.136E-03 0.528E-04 0.587E-04
0.374E+02 0.437E+02 -.218E+00 -.400E+02 -.450E+02 0.120E+01 0.263E+01 0.134E+01 -.974E+00 -.341E-03 0.413E-04 0.435E-04
0.706E+01 0.133E+01 0.522E+02 -.760E+01 0.470E+00 -.547E+02 0.540E+00 -.178E+01 0.250E+01 -.225E-03 0.259E-03 -.163E-03
0.375E+02 -.275E+01 -.276E+02 -.397E+02 0.474E+01 0.278E+02 0.232E+01 -.201E+01 -.179E+00 -.182E-03 0.119E-03 0.756E-04
0.186E+02 0.570E+02 -.249E+02 -.197E+02 -.598E+02 0.253E+02 0.110E+01 0.286E+01 -.371E+00 -.119E-03 -.118E-04 0.147E-03
-.283E+02 -.578E+02 -.551E+02 0.296E+02 0.646E+02 0.568E+02 -.134E+01 -.685E+01 -.168E+01 -.429E-04 -.212E-04 0.904E-04
-.756E+02 0.569E+02 -.449E+02 0.812E+02 -.610E+02 0.464E+02 -.566E+01 0.410E+01 -.149E+01 -.598E-04 0.764E-04 0.888E-04
-.702E+02 0.115E+02 0.648E+02 0.753E+02 -.997E+01 -.696E+02 -.514E+01 -.154E+01 0.478E+01 0.387E-03 0.158E-03 -.361E-03
-.350E+02 0.832E+02 -.331E+02 0.369E+02 -.886E+02 0.375E+02 -.195E+01 0.540E+01 -.432E+01 0.136E-03 -.376E-03 0.333E-03
-----------------------------------------------------------------------------------------------
0.394E+02 -.588E+02 -.326E+02 -.142E-13 -.711E-13 0.355E-13 -.394E+02 0.587E+02 0.326E+02 -.314E-03 0.734E-02 -.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23089 10.56484 4.71031 0.000095 -0.003771 0.004568
7.78913 7.96154 3.97869 -0.008515 -0.013128 0.002378
3.88333 9.14029 3.22935 -0.002373 0.002623 -0.003804
19.57613 12.75279 7.47928 0.016518 -0.008668 0.000500
16.68357 11.59889 7.50347 0.007708 -0.016154 0.017852
18.07740 15.49417 7.47762 0.001600 0.000124 -0.003818
7.84814 9.82483 4.08407 0.026294 -0.007309 0.005139
4.83034 10.73396 3.49521 0.014726 0.002173 0.004686
10.59290 10.80922 5.22554 0.037159 0.006653 0.009893
13.26472 9.51676 5.23269 -0.015991 0.032563 -0.011777
11.02360 8.46657 7.09078 -0.012732 0.025028 0.003444
18.39311 11.47570 6.76155 -0.009189 0.043446 0.002922
19.50478 14.48470 6.80618 0.016523 0.029503 0.003705
19.30067 8.42364 6.70845 -0.050080 -0.027576 -0.084957
17.35285 6.39614 5.65193 0.039163 -0.154345 -0.101357
17.20009 7.31256 8.57871 -0.214881 -0.077694 -0.385373
8.22455 10.48376 2.61573 0.004128 -0.004659 -0.021728
9.04994 10.23024 5.14632 -0.059258 -0.013309 -0.015516
5.56618 11.25094 2.08126 -0.012806 0.000711 0.002117
3.77101 11.95666 3.90126 0.000033 0.005820 0.000584
18.31743 11.64189 5.11639 -0.003030 0.005766 0.018967
18.98468 9.98180 7.12515 0.020374 -0.022882 0.022504
19.38028 14.26893 5.14888 0.002713 -0.010921 0.000292
20.93316 15.31272 7.04154 -0.002600 0.012948 0.013362
11.63437 9.55107 5.84985 0.008354 -0.013033 0.001921
10.14909 9.22219 8.37207 -0.013694 -0.015179 -0.007668
13.91849 11.11305 5.32114 0.001391 0.029053 -0.010201
17.93988 7.37776 6.97628 0.040019 0.111773 0.267010
18.25365 7.68741 9.87741 0.282074 0.067013 0.186867
18.40276 5.13974 5.08985 -0.085521 0.088581 -0.003496
5.88256 9.99236 5.58739 0.000420 0.006316 -0.000953
6.46688 11.58161 5.07228 -0.002440 -0.000671 -0.002527
7.46095 10.88968 2.15413 -0.000804 -0.004123 0.002137
7.63450 7.50062 4.96545 -0.005939 -0.005075 0.011898
8.74041 7.58011 3.57756 0.001677 0.001149 -0.001968
6.98600 7.61956 3.30810 -0.002100 0.003149 -0.000597
3.08804 9.26498 2.47842 0.000476 0.000197 -0.000390
3.41700 8.78598 4.16228 -0.002053 0.003322 -0.002589
4.55541 8.34400 2.87538 -0.003930 -0.003745 -0.001663
5.00985 11.71304 1.43434 0.000503 0.001921 -0.001640
2.91879 11.70967 4.29087 -0.000533 -0.005267 0.001266
11.08443 11.20918 3.87829 0.005358 0.008624 -0.009791
10.55852 11.98636 6.14095 -0.003959 0.002432 0.005426
13.98788 8.47283 6.02308 0.006370 -0.020174 0.003879
13.33036 9.17068 3.78199 -0.006501 -0.019785 -0.014597
10.07962 7.48385 6.48634 -0.003707 -0.008435 -0.001505
12.20761 7.78134 7.67942 0.005393 -0.004921 0.000755
9.20069 9.55245 8.20750 0.004055 -0.006833 -0.006286
10.62834 9.83114 9.03123 0.006000 0.008816 0.006042
14.61275 11.41151 4.63917 -0.002032 -0.020656 -0.024695
14.09285 11.55783 6.21945 -0.038603 -0.006207 -0.002695
19.45175 12.78254 8.57549 0.002443 0.003308 -0.002629
20.59814 12.37801 7.29239 0.013083 0.008191 -0.000785
18.69073 12.48741 4.78825 -0.005977 -0.007598 0.002581
16.68387 11.40107 8.58583 0.018021 0.013981 0.003858
16.02810 10.85578 7.02537 0.006579 -0.010079 0.014905
16.24664 12.59585 7.33596 0.003962 -0.003407 0.006553
18.05394 16.50248 7.03620 0.002972 0.002603 0.001068
18.13826 15.60485 8.57189 0.004739 0.001939 -0.005287
17.11520 15.01149 7.24992 -0.006067 -0.002866 -0.000052
19.61655 15.01775 4.57911 0.003954 0.004324 -0.002062
20.94311 16.01375 7.71111 -0.001569 -0.009189 -0.010123
19.64541 8.32196 5.25576 0.005261 0.006317 0.025971
20.47554 8.01583 7.52905 0.016898 -0.001691 0.027146
16.09946 5.75570 6.14368 -0.004347 0.010770 0.012027
17.10759 7.25172 4.45785 -0.003157 0.015581 -0.004038
16.08222 8.29997 8.67078 0.028116 -0.019131 0.025652
16.68435 5.92236 8.75196 0.019814 0.018978 0.025348
18.45284 8.65991 10.10374 -0.031338 -0.033488 0.000913
19.06709 7.10660 10.07764 -0.071294 0.028468 -0.007268
19.14070 5.36252 4.42631 0.002906 -0.002140 -0.002949
18.68832 4.38498 5.70823 0.009144 -0.030057 0.010651
-----------------------------------------------------------------------------------
total drift: 0.020168 -0.038375 0.013876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5008028939 eV
energy without entropy= -383.5402025108 energy(sigma->0) = -383.51393610
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.962 0.267 1.906
10 0.679 0.984 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.236 1.896
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 2.943 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.963 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.238 0.014 3.215
30 0.963 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 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 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 690.486
User time (sec): 624.000
System time (sec): 66.486
Elapsed time (sec): 690.440
Maximum memory used (kb): 1306560.
Average memory used (kb): N/A
Minor page faults: 379537
Major page faults: 0
Voluntary context switches: 11835