./iterations/neb0_image09_iter24_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 03:12:39
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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.639 0.642 0.472- 53 1.10 52 1.10 12 1.85 13 1.85
5 0.547 0.586 0.486- 56 1.09 55 1.10 57 1.11 12 1.84
6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.456 0.472 0.370- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.383 0.420 0.500- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.601 0.578 0.428- 22 1.64 21 1.67 5 1.84 4 1.85
13 0.634 0.728 0.427- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.627 0.423 0.421- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.290 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 9 1.65 7 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.593 0.585 0.318- 54 0.99 12 1.67
22 0.617 0.502 0.448- 12 1.64 14 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.443- 62 0.97 13 1.66
25 0.403 0.473 0.416- 10 1.74 9 1.75 11 1.75
26 0.355 0.458 0.585- 48 1.02 49 1.02 11 1.72
27 0.469 0.556 0.363- 50 1.01 51 1.01 10 1.73
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.284- 9 1.48
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.423 0.426- 10 1.51
45 0.460 0.451 0.274- 10 1.50
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.629- 26 1.02
50 0.498 0.566 0.332- 27 1.01
51 0.470 0.577 0.425- 27 1.01
52 0.632 0.642 0.544- 4 1.10
53 0.673 0.623 0.460- 4 1.10
54 0.606 0.627 0.293- 21 0.99
55 0.544 0.576 0.559- 5 1.10
56 0.533 0.541 0.455- 5 1.09
57 0.528 0.631 0.466- 5 1.11
58 0.586 0.828 0.443- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.49
64 0.666 0.404 0.476- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 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)
0.223983250 0.525258320 0.340424100
0.275988550 0.395089330 0.291678670
0.145769280 0.454005890 0.241697330
0.639153160 0.642187880 0.472218400
0.546831960 0.585593930 0.486268350
0.586288260 0.777543500 0.472028590
0.277914430 0.488301970 0.298655390
0.177339460 0.533722740 0.259489790
0.368971230 0.537704910 0.374208650
0.455604150 0.471718510 0.369613040
0.383252380 0.419519170 0.500094140
0.600547940 0.578433400 0.427652740
0.634183050 0.727889790 0.426974610
0.627198450 0.423424530 0.420515560
0.562167290 0.322583930 0.350286550
0.557160030 0.368415630 0.545582940
0.290489300 0.521198160 0.200740640
0.317547110 0.508891720 0.369804830
0.201818600 0.559783790 0.165291280
0.141941030 0.594762910 0.286474390
0.593437420 0.585432570 0.317942060
0.617186280 0.501802810 0.448161030
0.629631410 0.716304000 0.316743290
0.681573290 0.769148470 0.442772870
0.402530700 0.473469040 0.416322860
0.354501040 0.458195150 0.585005270
0.469027540 0.555532230 0.363314380
0.581680530 0.371956040 0.439015670
0.592545300 0.387284690 0.632052470
0.597141710 0.259945540 0.312838210
0.212405160 0.496632330 0.398913280
0.231870970 0.576074190 0.364598520
0.264996480 0.541462420 0.170050120
0.270820190 0.372049800 0.357494790
0.307698280 0.376003150 0.264922380
0.249212640 0.377995010 0.246979640
0.119250560 0.460222800 0.191665110
0.130237390 0.436303900 0.303918520
0.168166030 0.414175370 0.218123250
0.183271240 0.582712710 0.121981840
0.113560760 0.582380460 0.312592640
0.385320350 0.557218990 0.284470450
0.368379890 0.596283990 0.435881800
0.482174590 0.423430090 0.425596230
0.460091490 0.451114820 0.273673450
0.352074800 0.370627200 0.459276870
0.423266360 0.386027440 0.538357200
0.322891940 0.474612730 0.573654880
0.370634480 0.488633970 0.628814290
0.498287790 0.565757540 0.332347230
0.470057560 0.577070210 0.424524620
0.632302470 0.641888760 0.544444370
0.672895060 0.623023990 0.460134980
0.606094250 0.626990070 0.293107770
0.544067890 0.576358470 0.558500080
0.533005570 0.540672990 0.455066020
0.527904810 0.630639120 0.466089970
0.585539450 0.827982230 0.442629220
0.588310710 0.783197680 0.544949550
0.554163800 0.753574730 0.456887960
0.637506720 0.753792100 0.278807050
0.681801280 0.803885570 0.487694690
0.638540270 0.419049090 0.323851640
0.666299610 0.403728060 0.475579570
0.520421660 0.290680830 0.383159970
0.553959750 0.365581390 0.270955340
0.520268960 0.417992180 0.553325650
0.539790650 0.299083390 0.557087390
0.598780710 0.435915870 0.647369550
0.619531120 0.358179040 0.645772520
0.621761150 0.271079930 0.268622050
0.606658910 0.222117850 0.354067540
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)
0.22398325 0.52525832 0.34042410
0.27598855 0.39508933 0.29167867
0.14576928 0.45400589 0.24169733
0.63915316 0.64218788 0.47221840
0.54683196 0.58559393 0.48626835
0.58628826 0.77754350 0.47202859
0.27791443 0.48830197 0.29865539
0.17733946 0.53372274 0.25948979
0.36897123 0.53770491 0.37420865
0.45560415 0.47171851 0.36961304
0.38325238 0.41951917 0.50009414
0.60054794 0.57843340 0.42765274
0.63418305 0.72788979 0.42697461
0.62719845 0.42342453 0.42051556
0.56216729 0.32258393 0.35028655
0.55716003 0.36841563 0.54558294
0.29048930 0.52119816 0.20074064
0.31754711 0.50889172 0.36980483
0.20181860 0.55978379 0.16529128
0.14194103 0.59476291 0.28647439
0.59343742 0.58543257 0.31794206
0.61718628 0.50180281 0.44816103
0.62963141 0.71630400 0.31674329
0.68157329 0.76914847 0.44277287
0.40253070 0.47346904 0.41632286
0.35450104 0.45819515 0.58500527
0.46902754 0.55553223 0.36331438
0.58168053 0.37195604 0.43901567
0.59254530 0.38728469 0.63205247
0.59714171 0.25994554 0.31283821
0.21240516 0.49663233 0.39891328
0.23187097 0.57607419 0.36459852
0.26499648 0.54146242 0.17005012
0.27082019 0.37204980 0.35749479
0.30769828 0.37600315 0.26492238
0.24921264 0.37799501 0.24697964
0.11925056 0.46022280 0.19166511
0.13023739 0.43630390 0.30391852
0.16816603 0.41417537 0.21812325
0.18327124 0.58271271 0.12198184
0.11356076 0.58238046 0.31259264
0.38532035 0.55721899 0.28447045
0.36837989 0.59628399 0.43588180
0.48217459 0.42343009 0.42559623
0.46009149 0.45111482 0.27367345
0.35207480 0.37062720 0.45927687
0.42326636 0.38602744 0.53835720
0.32289194 0.47461273 0.57365488
0.37063448 0.48863397 0.62881429
0.49828779 0.56575754 0.33234723
0.47005756 0.57707021 0.42452462
0.63230247 0.64188876 0.54444437
0.67289506 0.62302399 0.46013498
0.60609425 0.62699007 0.29310777
0.54406789 0.57635847 0.55850008
0.53300557 0.54067299 0.45506602
0.52790481 0.63063912 0.46608997
0.58553945 0.82798223 0.44262922
0.58831071 0.78319768 0.54494955
0.55416380 0.75357473 0.45688796
0.63750672 0.75379210 0.27880705
0.68180128 0.80388557 0.48769469
0.63854027 0.41904909 0.32385164
0.66629961 0.40372806 0.47557957
0.52042166 0.29068083 0.38315997
0.55395975 0.36558139 0.27095534
0.52026896 0.41799218 0.55332565
0.53979065 0.29908339 0.55708739
0.59878071 0.43591587 0.64736955
0.61953112 0.35817904 0.64577252
0.62176115 0.27107993 0.26862205
0.60665891 0.22211785 0.35406754
position of ions in cartesian coordinates (Angst):
6.71949750 10.50516640 5.10636150
8.27965650 7.90178660 4.37518005
4.37307840 9.08011780 3.62545995
19.17459480 12.84375760 7.08327600
16.40495880 11.71187860 7.29402525
17.58864780 15.55087000 7.08042885
8.33743290 9.76603940 4.47983085
5.32018380 10.67445480 3.89234685
11.06913690 10.75409820 5.61312975
13.66812450 9.43437020 5.54419560
11.49757140 8.39038340 7.50141210
18.01643820 11.56866800 6.41479110
19.02549150 14.55779580 6.40461915
18.81595350 8.46849060 6.30773340
16.86501870 6.45167860 5.25429825
16.71480090 7.36831260 8.18374410
8.71467900 10.42396320 3.01110960
9.52641330 10.17783440 5.54707245
6.05455800 11.19567580 2.47936920
4.25823090 11.89525820 4.29711585
17.80312260 11.70865140 4.76913090
18.51558840 10.03605620 6.72241545
18.88894230 14.32608000 4.75114935
20.44719870 15.38296940 6.64159305
12.07592100 9.46938080 6.24484290
10.63503120 9.16390300 8.77507905
14.07082620 11.11064460 5.44971570
17.45041590 7.43912080 6.58523505
17.77635900 7.74569380 9.48078705
17.91425130 5.19891080 4.69257315
6.37215480 9.93264660 5.98369920
6.95612910 11.52148380 5.46897780
7.94989440 10.82924840 2.55075180
8.12460570 7.44099600 5.36242185
9.23094840 7.52006300 3.97383570
7.47637920 7.55990020 3.70469460
3.57751680 9.20445600 2.87497665
3.90712170 8.72607800 4.55877780
5.04498090 8.28350740 3.27184875
5.49813720 11.65425420 1.82972760
3.40682280 11.64760920 4.68888960
11.55961050 11.14437980 4.26705675
11.05139670 11.92567980 6.53822700
14.46523770 8.46860180 6.38394345
13.80274470 9.02229640 4.10510175
10.56224400 7.41254400 6.88915305
12.69799080 7.72054880 8.07535800
9.68675820 9.49225460 8.60482320
11.11903440 9.77267940 9.43221435
14.94863370 11.31515080 4.98520845
14.10172680 11.54140420 6.36786930
18.96907410 12.83777520 8.16666555
20.18685180 12.46047980 6.90202470
18.18282750 12.53980140 4.39661655
16.32203670 11.52716940 8.37750120
15.99016710 10.81345980 6.82599030
15.83714430 12.61278240 6.99134955
17.56618350 16.55964460 6.63943830
17.64932130 15.66395360 8.17424325
16.62491400 15.07149460 6.85331940
19.12520160 15.07584200 4.18210575
20.45403840 16.07771140 7.31542035
19.15620810 8.38098180 4.85777460
19.98898830 8.07456120 7.13369355
15.61264980 5.81361660 5.74739955
16.61879250 7.31162780 4.06433010
15.60806880 8.35984360 8.29988475
16.19371950 5.98166780 8.35631085
17.96342130 8.71831740 9.71054325
18.58593360 7.16358080 9.68658780
18.65283450 5.42159860 4.02933075
18.19976730 4.44235700 5.31101310
--------------------------------------------------------------------------------------------------------
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 563055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. 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 2419
Maximum index for augmentation-charges 1421 (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) : 0.1452517E+04 (-0.4426474E+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 = 15567.57707831
-Hartree energ DENC = -21080.52726035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70393886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00798618
eigenvalues EBANDS = -1105.09465771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.51703747 eV
energy without entropy = 1452.50905129 energy(sigma->0) = 1452.51437541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221535E+04 (-0.1146949E+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 = 15567.57707831
-Hartree energ DENC = -21080.52726035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70393886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02527829
eigenvalues EBANDS = -2326.64673465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.98225264 eV
energy without entropy = 230.95697435 energy(sigma->0) = 230.97382655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5930234E+03 (-0.5888328E+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 = 15567.57707831
-Hartree energ DENC = -21080.52726035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70393886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02736785
eigenvalues EBANDS = -2919.67227406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.04119721 eV
energy without entropy = -362.06856506 energy(sigma->0) = -362.05031983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7060318E+02 (-0.7032120E+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 = 15567.57707831
-Hartree energ DENC = -21080.52726035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70393886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02810554
eigenvalues EBANDS = -2990.27619072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.64437618 eV
energy without entropy = -432.67248172 energy(sigma->0) = -432.65374469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581522E+01 (-0.1578697E+01)
number of electron 183.9999930 magnetization
augmentation part 8.2794716 magnetization
Broyden mixing:
rms(total) = 0.42714E+01 rms(broyden)= 0.42690E+01
rms(prec ) = 0.44309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21080.52726035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.70393886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02841065
eigenvalues EBANDS = -2991.85801790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.22589824 eV
energy without entropy = -434.25430889 energy(sigma->0) = -434.23536846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579864E+02 (-0.1484737E+02)
number of electron 183.9999951 magnetization
augmentation part 6.3805852 magnetization
Broyden mixing:
rms(total) = 0.20858E+01 rms(broyden)= 0.20850E+01
rms(prec ) = 0.21237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21508.64284387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.89291887
PAW double counting = 10155.02517098 -10009.54138482
entropy T*S EENTRO = 0.03532802
eigenvalues EBANDS = -2538.01522653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.42725344 eV
energy without entropy = -388.46258146 energy(sigma->0) = -388.43902945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3444184E+01 (-0.1284369E+01)
number of electron 183.9999953 magnetization
augmentation part 6.0952810 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21651.45860786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.00703746
PAW double counting = 15098.46617784 -14953.70689395
entropy T*S EENTRO = 0.01999735
eigenvalues EBANDS = -2399.12956394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.98306920 eV
energy without entropy = -385.00306654 energy(sigma->0) = -384.98973498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1466614E+01 (-0.1829602E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1862743 magnetization
Broyden mixing:
rms(total) = 0.42932E+00 rms(broyden)= 0.42926E+00
rms(prec ) = 0.44913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2658 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21726.55493264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.99779618
PAW double counting = 17364.07466215 -17219.53635376
entropy T*S EENTRO = 0.04855253
eigenvalues EBANDS = -2326.36496310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51645474 eV
energy without entropy = -383.56500727 energy(sigma->0) = -383.53263892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5270090E+00 (-0.1481330E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1633102 magnetization
Broyden mixing:
rms(total) = 0.11069E+00 rms(broyden)= 0.11053E+00
rms(prec ) = 0.13098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.3319 1.0676 1.0676 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21810.53454397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05846804
PAW double counting = 19028.24100113 -18884.00055081
entropy T*S EENTRO = 0.02794948
eigenvalues EBANDS = -2245.60055354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98944578 eV
energy without entropy = -383.01739526 energy(sigma->0) = -382.99876227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7160977E-01 (-0.1481978E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1522308 magnetization
Broyden mixing:
rms(total) = 0.86210E-01 rms(broyden)= 0.86181E-01
rms(prec ) = 0.10286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.2833 1.2260 0.8924 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21830.70258153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64278905
PAW double counting = 19139.60107338 -18995.34613391
entropy T*S EENTRO = 0.03856743
eigenvalues EBANDS = -2225.97033434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91783601 eV
energy without entropy = -382.95640344 energy(sigma->0) = -382.93069182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4081419E-01 (-0.6316850E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1495481 magnetization
Broyden mixing:
rms(total) = 0.55533E-01 rms(broyden)= 0.55510E-01
rms(prec ) = 0.72200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
2.1693 1.6608 1.1185 1.1185 0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21844.57649486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84475746
PAW double counting = 19125.25397822 -18980.94100952
entropy T*S EENTRO = 0.05096254
eigenvalues EBANDS = -2212.32799956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87702182 eV
energy without entropy = -382.92798436 energy(sigma->0) = -382.89400933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1349808E-01 (-0.1158809E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1465153 magnetization
Broyden mixing:
rms(total) = 0.10014E+00 rms(broyden)= 0.99945E-01
rms(prec ) = 0.11399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
2.0965 2.0965 1.0753 1.0753 0.7715 0.7715 0.5687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21862.07678217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13361958
PAW double counting = 19113.22321873 -18968.86078436
entropy T*S EENTRO = 0.05273857
eigenvalues EBANDS = -2195.15431798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86352374 eV
energy without entropy = -382.91626230 energy(sigma->0) = -382.88110326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1624687E-01 (-0.1917211E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1488846 magnetization
Broyden mixing:
rms(total) = 0.41376E-01 rms(broyden)= 0.40951E-01
rms(prec ) = 0.54444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
2.4192 2.4192 1.1028 1.1028 0.8493 0.8251 0.8251 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21868.70850106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23355444
PAW double counting = 19106.71947000 -18962.34224836
entropy T*S EENTRO = 0.05541056
eigenvalues EBANDS = -2188.62374634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84727687 eV
energy without entropy = -382.90268742 energy(sigma->0) = -382.86574705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8129788E-02 (-0.1415059E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1445862 magnetization
Broyden mixing:
rms(total) = 0.22349E-01 rms(broyden)= 0.22317E-01
rms(prec ) = 0.32413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.6610 2.6610 1.1384 1.1384 0.8065 0.8065 1.0047 0.6928 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21885.20384680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49215195
PAW double counting = 19101.93217499 -18957.52642407
entropy T*S EENTRO = 0.05137687
eigenvalues EBANDS = -2172.40336391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83914708 eV
energy without entropy = -382.89052394 energy(sigma->0) = -382.85627270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2738993E-02 (-0.2988531E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1420833 magnetization
Broyden mixing:
rms(total) = 0.46567E-01 rms(broyden)= 0.46448E-01
rms(prec ) = 0.53830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
3.0893 2.5258 1.1774 1.1774 1.1117 0.8458 0.8458 0.7498 0.4608 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21895.83016195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62922592
PAW double counting = 19090.48562362 -18946.06332984
entropy T*S EENTRO = 0.05124812
eigenvalues EBANDS = -2161.93327584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84188607 eV
energy without entropy = -382.89313419 energy(sigma->0) = -382.85896878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2861541E-02 (-0.2080871E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1426995 magnetization
Broyden mixing:
rms(total) = 0.11144E-01 rms(broyden)= 0.10990E-01
rms(prec ) = 0.17100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
3.5716 2.5305 1.4378 1.2769 0.8357 0.8357 1.0390 1.0390 0.7582 0.4801
0.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21904.05196572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71001071
PAW double counting = 19077.68538636 -18933.25552533
entropy T*S EENTRO = 0.05172626
eigenvalues EBANDS = -2153.80316379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84474761 eV
energy without entropy = -382.89647387 energy(sigma->0) = -382.86198970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1168998E-01 (-0.3808847E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1425039 magnetization
Broyden mixing:
rms(total) = 0.80721E-02 rms(broyden)= 0.80384E-02
rms(prec ) = 0.11514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
4.2855 2.5200 1.8241 1.5730 1.0651 1.0651 0.8290 0.8290 0.8182 0.8182
0.4764 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21913.54226952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77226138
PAW double counting = 19060.29294829 -18915.85612040
entropy T*S EENTRO = 0.05203805
eigenvalues EBANDS = -2144.39407930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85643759 eV
energy without entropy = -382.90847564 energy(sigma->0) = -382.87378361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1035525E-01 (-0.2581335E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1424110 magnetization
Broyden mixing:
rms(total) = 0.53643E-02 rms(broyden)= 0.53592E-02
rms(prec ) = 0.72923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
5.3211 2.4500 2.4500 1.1549 1.1549 1.1182 0.8146 0.8146 0.9187 0.9187
0.7291 0.4760 0.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21919.84165685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80394600
PAW double counting = 19054.13847209 -18909.69919874
entropy T*S EENTRO = 0.05176620
eigenvalues EBANDS = -2138.13890544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86679284 eV
energy without entropy = -382.91855905 energy(sigma->0) = -382.88404824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5871385E-02 (-0.7416095E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1424822 magnetization
Broyden mixing:
rms(total) = 0.60819E-02 rms(broyden)= 0.60753E-02
rms(prec ) = 0.71707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
5.4564 2.5061 2.5061 1.1910 1.1910 1.0910 0.9660 0.9660 0.8009 0.8009
0.7175 0.6170 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21922.81676063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81598216
PAW double counting = 19054.52869787 -18910.08896623
entropy T*S EENTRO = 0.05215111
eigenvalues EBANDS = -2135.18255240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87266423 eV
energy without entropy = -382.92481534 energy(sigma->0) = -382.89004793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4013460E-02 (-0.1587186E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1424073 magnetization
Broyden mixing:
rms(total) = 0.55583E-02 rms(broyden)= 0.55567E-02
rms(prec ) = 0.64725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
6.0210 3.0108 2.5001 1.5610 1.5610 1.1475 0.8281 0.8281 0.9709 0.9709
0.8423 0.8423 0.4787 0.4787 0.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21923.60555767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81506049
PAW double counting = 19059.08699868 -18914.64792093
entropy T*S EENTRO = 0.05215934
eigenvalues EBANDS = -2134.39620150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87667769 eV
energy without entropy = -382.92883703 energy(sigma->0) = -382.89406414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7892435E-02 (-0.6046068E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1419914 magnetization
Broyden mixing:
rms(total) = 0.21247E-02 rms(broyden)= 0.21085E-02
rms(prec ) = 0.26349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
6.7779 3.1715 2.3010 2.3010 1.2311 1.2311 1.0124 1.0124 0.8176 0.8176
0.9006 0.7811 0.7811 0.4786 0.4786 0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21924.95037740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80506651
PAW double counting = 19067.87146568 -18923.43286882
entropy T*S EENTRO = 0.05183876
eigenvalues EBANDS = -2133.04847876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88457012 eV
energy without entropy = -382.93640888 energy(sigma->0) = -382.90184971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2105067E-02 (-0.1448935E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1419661 magnetization
Broyden mixing:
rms(total) = 0.35213E-02 rms(broyden)= 0.35156E-02
rms(prec ) = 0.39530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
7.0582 3.4724 2.3231 2.3231 1.2123 1.2123 1.1333 1.1333 0.8336 0.8336
0.7993 0.7993 0.8519 0.8519 0.4788 0.4788 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.35090226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80102082
PAW double counting = 19067.90883854 -18923.46902808
entropy T*S EENTRO = 0.05179720
eigenvalues EBANDS = -2132.64718532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88667519 eV
energy without entropy = -382.93847239 energy(sigma->0) = -382.90394092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1741618E-02 (-0.1288962E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1421103 magnetization
Broyden mixing:
rms(total) = 0.19139E-02 rms(broyden)= 0.19001E-02
rms(prec ) = 0.22439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
7.4056 3.6917 2.3116 2.3116 1.1858 1.1858 1.2670 1.2670 0.8260 0.8260
1.0248 1.0248 0.7806 0.7806 0.7399 0.4790 0.4790 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.53335235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79715206
PAW double counting = 19067.71069835 -18923.27098859
entropy T*S EENTRO = 0.05211575
eigenvalues EBANDS = -2132.46282592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88841681 eV
energy without entropy = -382.94053256 energy(sigma->0) = -382.90578873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1040921E-02 (-0.4426012E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1420080 magnetization
Broyden mixing:
rms(total) = 0.10345E-02 rms(broyden)= 0.10338E-02
rms(prec ) = 0.12577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
7.6857 4.2461 2.5272 2.5272 1.4602 1.4602 1.0807 1.0807 1.0590 1.0241
1.0241 0.8258 0.8258 0.8050 0.8050 0.7860 0.4789 0.4789 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.67100682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79634626
PAW double counting = 19067.27076812 -18922.83125471
entropy T*S EENTRO = 0.05200889
eigenvalues EBANDS = -2132.32510336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88945773 eV
energy without entropy = -382.94146662 energy(sigma->0) = -382.90679402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1028210E-02 (-0.4814139E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1420110 magnetization
Broyden mixing:
rms(total) = 0.56823E-03 rms(broyden)= 0.56746E-03
rms(prec ) = 0.70095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
8.0153 4.6907 2.5286 2.5286 1.8822 1.2056 1.2056 1.4285 0.8251 0.8251
1.0130 1.0130 1.0580 0.7873 0.7873 0.8742 0.7541 0.4789 0.4789 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.73957763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79437116
PAW double counting = 19067.17938142 -18922.73971984
entropy T*S EENTRO = 0.05197409
eigenvalues EBANDS = -2132.25569904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89048594 eV
energy without entropy = -382.94246003 energy(sigma->0) = -382.90781064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3302325E-03 (-0.1020035E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1419935 magnetization
Broyden mixing:
rms(total) = 0.34205E-03 rms(broyden)= 0.34010E-03
rms(prec ) = 0.42385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
8.2499 4.9094 2.5911 2.5911 1.6208 1.6208 1.0876 1.0876 1.1104 1.1104
1.0824 1.0824 0.8247 0.8247 0.9862 0.7967 0.7967 0.7596 0.4789 0.4789
0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.78873111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79443371
PAW double counting = 19066.95675377 -18922.51720272
entropy T*S EENTRO = 0.05193275
eigenvalues EBANDS = -2132.20678647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89081617 eV
energy without entropy = -382.94274892 energy(sigma->0) = -382.90812709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1787087E-03 (-0.5650171E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1419825 magnetization
Broyden mixing:
rms(total) = 0.28742E-03 rms(broyden)= 0.28716E-03
rms(prec ) = 0.34645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
8.4088 5.4684 3.0113 2.5076 1.9542 1.5181 1.3060 1.3060 1.1815 1.1815
1.0763 1.0763 0.8250 0.8250 0.7874 0.7874 0.9788 0.8665 0.7797 0.4789
0.4789 0.5174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.80839909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79442688
PAW double counting = 19066.74833496 -18922.30880196
entropy T*S EENTRO = 0.05193024
eigenvalues EBANDS = -2132.18726980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89099488 eV
energy without entropy = -382.94292512 energy(sigma->0) = -382.90830496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1476046E-03 (-0.5652050E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1419583 magnetization
Broyden mixing:
rms(total) = 0.21700E-03 rms(broyden)= 0.21688E-03
rms(prec ) = 0.24969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6919
8.4968 5.6920 3.1318 2.5275 2.0082 1.7913 1.3156 1.3156 1.1429 1.1429
1.0358 1.0358 0.8244 0.8244 0.9587 0.9261 0.9261 0.7921 0.7921 0.7589
0.4789 0.4789 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.82647033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79456104
PAW double counting = 19066.44155815 -18922.00203295
entropy T*S EENTRO = 0.05193802
eigenvalues EBANDS = -2132.16948031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89114248 eV
energy without entropy = -382.94308051 energy(sigma->0) = -382.90845516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4475622E-04 (-0.1926605E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1419630 magnetization
Broyden mixing:
rms(total) = 0.17957E-03 rms(broyden)= 0.17941E-03
rms(prec ) = 0.20304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
8.6019 5.9792 3.5775 2.4418 2.4418 1.8787 1.3506 1.3506 1.2732 1.2732
0.8246 0.8246 1.0764 1.0764 1.1252 0.7913 0.7913 0.9257 0.9257 0.9378
0.7642 0.4789 0.4789 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.83054292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79436030
PAW double counting = 19066.41414439 -18921.97457882
entropy T*S EENTRO = 0.05194462
eigenvalues EBANDS = -2132.16529872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89118724 eV
energy without entropy = -382.94313186 energy(sigma->0) = -382.90850211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4727670E-04 (-0.2603348E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1419981 magnetization
Broyden mixing:
rms(total) = 0.12181E-03 rms(broyden)= 0.12166E-03
rms(prec ) = 0.13395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
8.6583 6.2103 3.7036 2.5444 2.5444 1.8152 1.5152 1.2391 1.2391 1.1875
1.1875 1.0850 1.0850 0.8248 0.8248 0.9523 0.9523 0.7929 0.7929 0.9509
0.8552 0.7583 0.4789 0.4789 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.84008986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79430801
PAW double counting = 19066.45710545 -18922.01747738
entropy T*S EENTRO = 0.05193952
eigenvalues EBANDS = -2132.15580416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89123452 eV
energy without entropy = -382.94317404 energy(sigma->0) = -382.90854769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1026695E-04 (-0.7121176E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1419942 magnetization
Broyden mixing:
rms(total) = 0.10025E-03 rms(broyden)= 0.10019E-03
rms(prec ) = 0.10987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7433
8.6755 6.5234 4.0882 2.6224 2.6224 2.0005 1.2029 1.2029 1.4420 1.2308
1.2308 1.1981 1.0652 1.0652 0.8247 0.8247 0.9956 0.9956 0.7908 0.7908
0.8499 0.8499 0.7573 0.4789 0.4789 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.84474538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79440495
PAW double counting = 19066.55089141 -18922.11131600
entropy T*S EENTRO = 0.05194129
eigenvalues EBANDS = -2132.15120496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89124478 eV
energy without entropy = -382.94318608 energy(sigma->0) = -382.90855855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9729774E-05 (-0.5066781E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1419942 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15567.57707831
-Hartree energ DENC = -21925.84926657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79447951
PAW double counting = 19066.58994560 -18922.15039490
entropy T*S EENTRO = 0.05194460
eigenvalues EBANDS = -2132.14674665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89125451 eV
energy without entropy = -382.94319911 energy(sigma->0) = -382.90856938
--------------------------------------------------------------------------------------------------------
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 -57.5325 2 -57.3783 3 -57.9338 4 -57.6199 5 -57.5122
6 -58.0719 7 -93.0002 8 -93.4785 9 -92.9535 10 -92.7042
11 -92.7418 12 -93.1509 13 -93.6028 14 -93.1485 15 -92.8099
16 -92.7537 17 -79.3143 18 -79.6329 19 -80.3927 20 -80.2053
21 -79.6396 22 -79.8288 23 -80.5465 24 -80.3084 25 -71.9203
26 -72.2268 27 -72.1328 28 -71.9366 29 -72.1497 30 -72.2971
31 -41.6566 32 -41.5611 33 -43.3616 34 -41.1749 35 -41.1291
36 -41.2359 37 -41.7333 38 -41.7672 39 -41.6999 40 -44.7142
41 -44.6492 42 -39.6410 43 -39.7132 44 -39.7504 45 -39.6105
46 -39.7179 47 -39.8126 48 -42.9196 49 -42.9390 50 -42.8519
51 -42.9052 52 -41.8383 53 -41.7643 54 -43.5810 55 -41.4460
56 -41.5493 57 -41.5082 58 -41.8633 59 -41.8833 60 -41.8281
61 -44.8616 62 -44.7692 63 -39.9561 64 -39.8603 65 -39.8389
66 -39.8234 67 -39.7030 68 -39.7866 69 -42.9112 70 -42.8956
71 -43.0119 72 -43.0244
E-fermi : -5.1692 XC(G=0): -1.0170 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1113 2.00000
2 -24.9664 2.00000
3 -24.5611 2.00000
4 -24.4087 2.00000
5 -24.2147 2.00000
6 -24.0114 2.00000
7 -23.6816 2.00000
8 -23.4773 2.00000
9 -20.6537 2.00000
10 -20.4983 2.00000
11 -20.3546 2.00000
12 -20.3156 2.00000
13 -19.5481 2.00000
14 -19.4792 2.00000
15 -17.3939 2.00000
16 -17.1889 2.00000
17 -16.9326 2.00000
18 -16.6567 2.00000
19 -16.4843 2.00000
20 -16.2308 2.00000
21 -13.7459 2.00000
22 -13.5480 2.00000
23 -13.4128 2.00000
24 -13.1705 2.00000
25 -12.7847 2.00000
26 -12.7568 2.00000
27 -12.5957 2.00000
28 -12.4684 2.00000
29 -12.2852 2.00000
30 -12.0425 2.00000
31 -11.7306 2.00000
32 -11.5358 2.00000
33 -11.4244 2.00000
34 -11.3530 2.00000
35 -11.3173 2.00000
36 -11.2241 2.00000
37 -10.5796 2.00000
38 -10.5015 2.00000
39 -10.3419 2.00000
40 -10.1438 2.00000
41 -10.1056 2.00000
42 -9.9187 2.00000
43 -9.8854 2.00000
44 -9.7493 2.00000
45 -9.7439 2.00000
46 -9.6687 2.00000
47 -9.5983 2.00000
48 -9.5414 2.00000
49 -9.4898 2.00000
50 -9.3784 2.00000
51 -9.3256 2.00000
52 -9.2460 2.00000
53 -9.1169 2.00000
54 -9.0531 2.00000
55 -9.0224 2.00000
56 -8.8818 2.00000
57 -8.8623 2.00000
58 -8.6939 2.00000
59 -8.6149 2.00000
60 -8.6052 2.00000
61 -8.5105 2.00000
62 -8.3433 2.00000
63 -8.2088 2.00000
64 -8.1764 2.00000
65 -8.1461 2.00000
66 -8.0126 2.00000
67 -7.9226 2.00000
68 -7.8552 2.00000
69 -7.8004 2.00000
70 -7.7475 2.00000
71 -7.5328 2.00000
72 -7.4732 2.00000
73 -7.4293 2.00000
74 -7.3195 2.00000
75 -7.2081 2.00000
76 -7.1344 2.00000
77 -7.0370 2.00000
78 -6.9778 2.00000
79 -6.9077 2.00000
80 -6.8467 2.00000
81 -6.7896 2.00000
82 -6.6683 2.00000
83 -6.6537 2.00000
84 -6.4791 2.00000
85 -6.0893 2.00000
86 -6.0559 2.00000
87 -5.8742 2.00001
88 -5.7982 2.00008
89 -5.4218 2.07049
90 -5.3808 2.06032
91 -5.3357 1.99581
92 -5.2969 1.87329
93 -0.8399 -0.00000
94 -0.7368 -0.00000
95 -0.4172 -0.00000
96 -0.2701 -0.00000
97 -0.1884 -0.00000
98 -0.1094 -0.00000
99 -0.0187 -0.00000
100 0.0187 -0.00000
101 0.1727 0.00000
102 0.2311 0.00000
103 0.2680 0.00000
104 0.3464 0.00000
105 0.3836 0.00000
106 0.4251 0.00000
107 0.5180 0.00000
108 0.5702 0.00000
109 0.5843 0.00000
110 0.6227 0.00000
111 0.6751 0.00000
112 0.6789 0.00000
113 0.7043 0.00000
114 0.7305 0.00000
115 0.7723 0.00000
116 0.8009 0.00000
117 0.8124 0.00000
118 0.8394 0.00000
119 0.8511 0.00000
120 0.8928 0.00000
121 0.9081 0.00000
122 0.9450 0.00000
123 0.9878 0.00000
124 1.0487 0.00000
125 1.0741 0.00000
126 1.0923 0.00000
127 1.1264 0.00000
128 1.1442 0.00000
129 1.1637 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.099 0.202 -0.036 0.015 0.031 -0.006
-3.071 1.328 -0.075 -0.160 0.035 -0.008 -0.018 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.601 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 4721.69128 4849.06189 5996.81126 717.97410 -491.88429 1149.94957
Hartree 6675.62096 6971.03787 8279.19443 634.55568 -420.58263 1119.53006
E(xc) -724.19616 -724.70254 -724.48783 0.17164 -0.30885 -0.04785
Local -13385.35386-13809.42970-16247.96261 -1348.95225 892.01653 -2274.57913
n-local -65.67818 -61.11674 -63.41304 -0.82573 0.07065 -2.11587
augment 10.81005 10.05492 9.97902 -0.28435 1.38052 0.02594
Kinetic 2750.31024 2742.49367 2726.22279 0.09224 19.99235 9.51688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0329215 -9.8378812 -10.8932283 2.7313339 0.6842692 2.2795945
in kB -0.7179395 -1.7513367 -1.9392093 0.4862312 0.1218134 0.4058127
external PRESSURE = -1.4694952 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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0.658E+02 0.184E+03 0.285E+02 -.654E+02 -.181E+03 -.282E+02 -.320E+00 -.307E+01 -.270E+00 0.685E-04 -.289E-04 0.468E-04
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0.489E+02 -.849E+02 -.125E+03 -.457E+02 0.860E+02 0.125E+03 -.351E+01 -.116E+01 -.598E-01 -.974E-04 0.127E-03 0.158E-04
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0.882E+02 -.190E+02 -.270E+02 -.949E+02 0.212E+02 0.258E+02 0.673E+01 -.223E+01 0.117E+01 0.560E-04 -.596E-05 -.101E-05
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-.381E+02 -.620E+02 0.793E+02 0.409E+02 0.684E+02 -.824E+02 -.297E+01 -.656E+01 0.316E+01 -.935E-05 -.274E-05 -.381E-04
0.115E+02 -.843E+01 -.861E+02 -.116E+02 0.772E+01 0.912E+02 0.497E+00 0.963E+00 -.524E+01 -.277E-04 0.412E-04 -.249E-05
0.254E+02 0.301E+02 -.159E+01 -.282E+02 -.347E+02 -.578E+00 0.204E+01 0.455E+01 0.226E+01 -.440E-04 0.433E-04 -.819E-05
0.402E+02 -.679E+02 -.805E+01 -.428E+02 0.719E+02 0.679E+01 0.266E+01 -.431E+01 0.143E+01 -.210E-04 -.146E-04 0.105E-04
0.103E+02 -.831E+02 0.142E+02 -.105E+02 0.880E+02 -.163E+02 0.172E+00 -.493E+01 0.213E+01 -.914E-05 -.244E-04 0.126E-04
0.316E+01 -.371E+02 -.737E+02 -.292E+01 0.377E+02 0.790E+02 -.222E+00 -.571E+00 -.533E+01 -.547E-05 -.173E-04 0.622E-04
0.612E+02 -.173E+02 0.119E+00 -.660E+02 0.150E+02 -.123E+01 0.476E+01 0.231E+01 0.110E+01 -.267E-04 -.303E-04 0.932E-05
-.364E+02 -.898E+02 0.875E+02 0.384E+02 0.960E+02 -.926E+02 -.201E+01 -.628E+01 0.504E+01 -.613E-05 -.207E-04 -.445E-04
-.384E+02 -.909E+02 -.716E+02 0.388E+02 0.970E+02 0.774E+02 -.307E+00 -.603E+01 -.576E+01 -.162E-04 0.500E-05 0.603E-04
-.494E+02 0.155E+02 0.526E+02 0.501E+02 -.157E+02 -.557E+02 -.717E+00 0.124E+00 0.301E+01 0.432E-04 0.136E-04 -.424E-04
-.743E+02 0.263E+02 -.192E+02 0.768E+02 -.272E+02 0.210E+02 -.245E+01 0.808E+00 -.174E+01 0.638E-04 0.957E-07 -.236E-04
0.351E+02 0.482E+02 0.181E+01 -.377E+02 -.496E+02 -.819E+00 0.263E+01 0.134E+01 -.988E+00 -.539E-04 -.287E-04 -.199E-04
0.425E+01 0.357E+01 0.555E+02 -.480E+01 -.176E+01 -.580E+02 0.547E+00 -.180E+01 0.249E+01 -.241E-04 0.393E-05 -.339E-04
0.293E+02 0.628E-01 -.332E+02 -.316E+02 0.196E+01 0.335E+02 0.232E+01 -.203E+01 -.241E+00 -.854E-04 0.350E-04 -.213E-04
0.154E+02 0.605E+02 -.261E+02 -.165E+02 -.634E+02 0.264E+02 0.112E+01 0.286E+01 -.386E+00 -.472E-04 -.566E-04 -.311E-04
-.311E+02 -.571E+02 -.572E+02 0.323E+02 0.640E+02 0.589E+02 -.125E+01 -.687E+01 -.170E+01 0.405E-04 0.194E-03 0.425E-04
-.783E+02 0.582E+02 -.462E+02 0.839E+02 -.623E+02 0.478E+02 -.564E+01 0.413E+01 -.153E+01 0.163E-03 -.100E-03 0.191E-04
-.720E+02 0.125E+02 0.655E+02 0.771E+02 -.110E+02 -.703E+02 -.515E+01 -.154E+01 0.477E+01 -.336E-04 0.116E-05 0.351E-04
-.366E+02 0.845E+02 -.325E+02 0.385E+02 -.898E+02 0.367E+02 -.194E+01 0.538E+01 -.430E+01 -.229E-04 0.502E-04 -.336E-04
-----------------------------------------------------------------------------------------------
0.340E+02 -.542E+02 -.327E+02 0.270E-12 0.313E-12 0.483E-12 -.340E+02 0.542E+02 0.327E+02 -.735E-03 -.248E-03 -.723E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71950 10.50517 5.10636 -0.016442 -0.002690 -0.006764
8.27966 7.90179 4.37518 0.000802 -0.009942 0.004340
4.37308 9.08012 3.62546 0.004822 0.002900 0.000807
19.17459 12.84376 7.08328 0.102428 -0.165679 -0.022238
16.40496 11.71188 7.29403 -0.241117 -0.143375 -0.041063
17.58865 15.55087 7.08043 0.006224 -0.005081 0.000765
8.33743 9.76604 4.47983 -0.060415 -0.015915 -0.020916
5.32018 10.67445 3.89235 -0.021655 0.006201 -0.004537
11.06914 10.75410 5.61313 -0.016040 -0.063536 0.003334
13.66812 9.43437 5.54420 -0.203612 -0.278456 -0.289446
11.49757 8.39038 7.50141 0.038752 0.097315 -0.129685
18.01644 11.56867 6.41479 0.006277 0.033182 -0.004917
19.02549 14.55780 6.40462 0.083848 -0.050000 0.022522
18.81595 8.46849 6.30773 0.005912 0.217521 0.079207
16.86502 6.45168 5.25430 0.005476 0.010900 0.035709
16.71480 7.36831 8.18374 0.004432 0.011382 0.042138
8.71468 10.42396 3.01111 -0.010978 -0.001867 -0.021160
9.52641 10.17783 5.54707 -0.144485 0.043617 0.036569
6.05456 11.19568 2.47937 -0.011276 0.016167 -0.013049
4.25823 11.89526 4.29712 -0.026205 -0.003167 0.012681
17.80312 11.70865 4.76913 0.066911 0.215463 0.161146
18.51559 10.03606 6.72242 0.234529 -0.124428 0.008803
18.88894 14.32608 4.75115 0.019424 0.057745 -0.025200
20.44720 15.38297 6.64159 0.090044 0.178329 -0.054443
12.07592 9.46938 6.24484 0.084294 -0.064685 -0.166584
10.63503 9.16390 8.77508 -0.030184 -0.002469 0.053425
14.07083 11.11064 5.44972 -0.043641 -0.209923 0.158123
17.45042 7.43912 6.58524 -0.009086 -0.036050 -0.047600
17.77636 7.74569 9.48079 0.100840 -0.063410 0.048233
17.91425 5.19891 4.69257 0.006062 -0.007738 0.014265
6.37215 9.93265 5.98370 -0.001449 0.001457 -0.001235
6.95613 11.52148 5.46898 0.002175 -0.001404 -0.004925
7.94989 10.82925 2.55075 0.004976 -0.003612 -0.000431
8.12461 7.44100 5.36242 -0.003441 0.001211 0.000664
9.23095 7.52006 3.97384 -0.001799 0.002892 0.000896
7.47638 7.55990 3.70469 0.000678 0.001119 -0.000121
3.57752 9.20446 2.87498 -0.001133 0.000778 -0.003341
3.90712 8.72608 4.55878 -0.000447 0.004288 -0.003860
5.04498 8.28351 3.27185 -0.003761 -0.003619 -0.001936
5.49814 11.65425 1.82973 0.004792 -0.005593 0.013678
3.40682 11.64761 4.68889 0.017813 -0.004838 -0.004633
11.55961 11.14438 4.26706 -0.104498 -0.012106 -0.036166
11.05140 11.92568 6.53823 0.009901 0.007125 -0.008122
14.46524 8.46860 6.38394 -0.018394 0.228006 -0.147372
13.80274 9.02230 4.10510 -0.184145 -0.205810 0.129468
10.56224 7.41254 6.88915 -0.082252 -0.112045 0.044632
12.69799 7.72055 8.07536 -0.015086 -0.013259 0.014055
9.68676 9.49225 8.60482 0.017355 0.010389 0.030069
11.11903 9.77268 9.43221 -0.035900 -0.016406 -0.022622
14.94863 11.31515 4.98521 0.224810 0.242607 -0.369257
14.10173 11.54140 6.36787 -0.026642 0.286330 0.160683
18.96907 12.83778 8.16667 0.233080 0.071863 0.030498
20.18685 12.46048 6.90202 0.308242 0.196909 0.111268
18.18283 12.53980 4.39662 -0.159057 -0.191658 0.136841
16.32204 11.52717 8.37750 0.361439 0.253680 -0.114239
15.99017 10.81346 6.82599 -0.725836 -0.020848 0.093292
15.83714 12.61278 6.99135 0.050936 -0.307358 0.172615
17.56618 16.55964 6.63944 0.003295 -0.000304 -0.004314
17.64932 15.66395 8.17424 0.014308 -0.006097 0.000340
16.62491 15.07149 6.85332 0.006654 -0.016166 -0.009567
19.12520 15.07584 4.18211 -0.011170 -0.006155 -0.033990
20.45404 16.07771 7.31542 0.027752 0.073435 0.026826
19.15621 8.38098 4.85777 0.015388 -0.042143 -0.047097
19.98899 8.07456 7.13369 0.051552 -0.066036 0.009634
15.61265 5.81362 5.74740 -0.010340 -0.014632 0.005496
16.61879 7.31163 4.06433 -0.001334 0.011968 -0.015980
15.60807 8.35984 8.29988 0.021540 -0.006223 0.034260
16.19372 5.98167 8.35631 0.010316 -0.011941 -0.002890
17.96342 8.71832 9.71054 0.007800 -0.016815 0.003943
18.58593 7.16358 9.68659 -0.029574 0.048109 0.001105
18.65283 5.42160 4.02933 -0.000880 -0.006708 -0.000727
18.19977 4.44236 5.31101 -0.003607 0.007297 -0.021905
-----------------------------------------------------------------------------------
total drift: -0.024732 -0.016920 -0.026430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8912545136 eV
energy without entropy= -382.9431991144 energy(sigma->0) = -382.90856938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.674 1.511 0.014 2.198
5 0.674 1.518 0.017 2.209
6 0.671 1.504 0.017 2.193
7 0.667 0.962 0.335 1.964
8 0.672 0.958 0.318 1.948
9 0.679 0.962 0.268 1.909
10 0.683 0.989 0.237 1.909
11 0.680 0.985 0.237 1.902
12 0.668 0.977 0.348 1.994
13 0.673 0.965 0.322 1.960
14 0.674 0.966 0.274 1.914
15 0.679 0.981 0.236 1.895
16 0.680 0.981 0.238 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.973 0.005 4.215
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.940 0.010 4.195
22 1.233 2.981 0.004 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.947 0.011 4.203
25 0.974 2.197 0.006 3.177
26 0.963 2.236 0.014 3.213
27 0.980 2.223 0.016 3.220
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 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 0.150 0.001 0.000 0.151
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.162 0.004 0.000 0.167
51 0.163 0.004 0.000 0.168
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.146 0.006 0.000 0.153
55 0.160 0.002 0.000 0.162
56 0.163 0.002 0.000 0.166
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
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 0.162
63 0.152 0.001 0.000 0.153
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 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.83 3.05 92.02
total amount of memory used by VASP MPI-rank0 563055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8023. 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): 716.444
User time (sec): 648.279
System time (sec): 68.165
Elapsed time (sec): 719.685
Maximum memory used (kb): 1307252.
Average memory used (kb): N/A
Minor page faults: 377615
Major page faults: 0
Voluntary context switches: 12471