./iterations/neb0_image09_iter16_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 01:35:23
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 0.291- 34 1.10 35 1.10 36 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 0.638 0.641 0.472- 53 1.09 52 1.10 12 1.83 13 1.85
5 0.547 0.587 0.484- 56 1.09 55 1.09 57 1.10 12 1.82
6 0.586 0.778 0.472- 60 1.10 59 1.10 58 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 0.455 0.470 0.371- 45 1.47 44 1.51 25 1.72 27 1.76
11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74
12 0.600 0.578 0.426- 22 1.64 21 1.66 5 1.82 4 1.83
13 0.634 0.727 0.427- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.562 0.323 0.351- 65 1.49 66 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 0.369- 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 0.594 0.585 0.316- 54 0.98 12 1.66
22 0.617 0.502 0.448- 12 1.64 14 1.64
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 0.474 0.417- 10 1.72 11 1.74 9 1.75
26 0.355 0.458 0.584- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.365- 51 1.02 50 1.04 10 1.76
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.632- 70 1.02 69 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 0.364- 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 0.191- 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 0.113 0.582 0.312- 20 0.97
42 0.385 0.557 0.285- 9 1.48
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.422 0.427- 10 1.51
45 0.461 0.454 0.276- 10 1.47
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 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.500 0.566 0.335- 27 1.04
51 0.474 0.576 0.427- 27 1.02
52 0.632 0.642 0.545- 4 1.10
53 0.671 0.622 0.460- 4 1.09
54 0.607 0.627 0.293- 21 0.98
55 0.542 0.574 0.555- 5 1.09
56 0.532 0.542 0.454- 5 1.09
57 0.527 0.631 0.465- 5 1.10
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 1.50
64 0.666 0.404 0.476- 14 1.49
65 0.521 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 0.648- 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)
0.223856810 0.525281240 0.340238850
0.275852920 0.395112960 0.291427880
0.145632460 0.454028880 0.241504710
0.637582920 0.641196360 0.472231530
0.546962280 0.586733610 0.484495740
0.586399210 0.777623310 0.472253510
0.277840590 0.488340160 0.298516180
0.177191670 0.533740320 0.259250840
0.369239910 0.537575390 0.374231290
0.455495990 0.470225600 0.370992930
0.383414420 0.420155110 0.499407010
0.599946500 0.577909830 0.426052700
0.634092570 0.727254500 0.427495210
0.627162970 0.423900990 0.420876730
0.562358030 0.322509530 0.350542690
0.557176640 0.368485400 0.545550100
0.290379450 0.521316840 0.200606160
0.317707430 0.508732500 0.369468230
0.201687700 0.559732580 0.165047420
0.141820440 0.594805460 0.286220570
0.593773310 0.585192340 0.316373570
0.616644760 0.501807640 0.448469890
0.629707790 0.716319380 0.316987760
0.681545360 0.768698530 0.443171400
0.403084130 0.474077830 0.417003520
0.354503980 0.458233740 0.584324980
0.469474330 0.555478390 0.365130860
0.581853610 0.371930460 0.439173280
0.592550750 0.387308030 0.632235730
0.597279640 0.259959620 0.313117370
0.212273360 0.496647380 0.398717300
0.231730910 0.576099780 0.364423530
0.264874180 0.541481110 0.169876540
0.270695600 0.372101510 0.357250820
0.307566950 0.376042600 0.264690460
0.249074570 0.377995530 0.246753190
0.119116610 0.460238360 0.191453220
0.130107690 0.436299890 0.303718150
0.168046370 0.414225300 0.217912870
0.183168780 0.582703050 0.121775960
0.113444810 0.582481000 0.312317360
0.385475750 0.557392450 0.284611470
0.368179150 0.596216080 0.435526540
0.482233740 0.422137380 0.426664270
0.460532920 0.453789330 0.276207700
0.352128260 0.371100750 0.458848970
0.423134700 0.386086230 0.538145460
0.322886100 0.474601220 0.573423220
0.370472570 0.488540160 0.628373780
0.499868460 0.566433710 0.335254170
0.473893430 0.576222580 0.426526010
0.632152370 0.641939540 0.544957260
0.671191350 0.622205680 0.459977070
0.606572650 0.627046040 0.293340360
0.542050760 0.574119840 0.554735120
0.532297320 0.542457020 0.453899100
0.527486120 0.631173220 0.464888600
0.585627600 0.828088060 0.442845590
0.588426710 0.783178400 0.545207460
0.554299940 0.753543130 0.457107580
0.637669200 0.753814140 0.279108650
0.681915610 0.803667530 0.487840600
0.638667550 0.419059700 0.324098650
0.666338600 0.403780490 0.475723080
0.520519110 0.290678300 0.383355470
0.554082840 0.365571910 0.271071370
0.520255580 0.417959820 0.552906780
0.539911790 0.299113640 0.557307300
0.598910210 0.435928150 0.647512690
0.619507670 0.358206850 0.645803230
0.621883310 0.271077510 0.268904740
0.606788110 0.222192060 0.354347800
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)
0.22385681 0.52528124 0.34023885
0.27585292 0.39511296 0.29142788
0.14563246 0.45402888 0.24150471
0.63758292 0.64119636 0.47223153
0.54696228 0.58673361 0.48449574
0.58639921 0.77762331 0.47225351
0.27784059 0.48834016 0.29851618
0.17719167 0.53374032 0.25925084
0.36923991 0.53757539 0.37423129
0.45549599 0.47022560 0.37099293
0.38341442 0.42015511 0.49940701
0.59994650 0.57790983 0.42605270
0.63409257 0.72725450 0.42749521
0.62716297 0.42390099 0.42087673
0.56235803 0.32250953 0.35054269
0.55717664 0.36848540 0.54555010
0.29037945 0.52131684 0.20060616
0.31770743 0.50873250 0.36946823
0.20168770 0.55973258 0.16504742
0.14182044 0.59480546 0.28622057
0.59377331 0.58519234 0.31637357
0.61664476 0.50180764 0.44846989
0.62970779 0.71631938 0.31698776
0.68154536 0.76869853 0.44317140
0.40308413 0.47407783 0.41700352
0.35450398 0.45823374 0.58432498
0.46947433 0.55547839 0.36513086
0.58185361 0.37193046 0.43917328
0.59255075 0.38730803 0.63223573
0.59727964 0.25995962 0.31311737
0.21227336 0.49664738 0.39871730
0.23173091 0.57609978 0.36442353
0.26487418 0.54148111 0.16987654
0.27069560 0.37210151 0.35725082
0.30756695 0.37604260 0.26469046
0.24907457 0.37799553 0.24675319
0.11911661 0.46023836 0.19145322
0.13010769 0.43629989 0.30371815
0.16804637 0.41422530 0.21791287
0.18316878 0.58270305 0.12177596
0.11344481 0.58248100 0.31231736
0.38547575 0.55739245 0.28461147
0.36817915 0.59621608 0.43552654
0.48223374 0.42213738 0.42666427
0.46053292 0.45378933 0.27620770
0.35212826 0.37110075 0.45884897
0.42313470 0.38608623 0.53814546
0.32288610 0.47460122 0.57342322
0.37047257 0.48854016 0.62837378
0.49986846 0.56643371 0.33525417
0.47389343 0.57622258 0.42652601
0.63215237 0.64193954 0.54495726
0.67119135 0.62220568 0.45997707
0.60657265 0.62704604 0.29334036
0.54205076 0.57411984 0.55473512
0.53229732 0.54245702 0.45389910
0.52748612 0.63117322 0.46488860
0.58562760 0.82808806 0.44284559
0.58842671 0.78317840 0.54520746
0.55429994 0.75354313 0.45710758
0.63766920 0.75381414 0.27910865
0.68191561 0.80366753 0.48784060
0.63866755 0.41905970 0.32409865
0.66633860 0.40378049 0.47572308
0.52051911 0.29067830 0.38335547
0.55408284 0.36557191 0.27107137
0.52025558 0.41795982 0.55290678
0.53991179 0.29911364 0.55730730
0.59891021 0.43592815 0.64751269
0.61950767 0.35820685 0.64580323
0.62188331 0.27107751 0.26890474
0.60678811 0.22219206 0.35434780
position of ions in cartesian coordinates (Angst):
6.71570430 10.50562480 5.10358275
8.27558760 7.90225920 4.37141820
4.36897380 9.08057760 3.62257065
19.12748760 12.82392720 7.08347295
16.40886840 11.73467220 7.26743610
17.59197630 15.55246620 7.08380265
8.33521770 9.76680320 4.47774270
5.31575010 10.67480640 3.88876260
11.07719730 10.75150780 5.61346935
13.66487970 9.40451200 5.56489395
11.50243260 8.40310220 7.49110515
17.99839500 11.55819660 6.39079050
19.02277710 14.54509000 6.41242815
18.81488910 8.47801980 6.31315095
16.87074090 6.45019060 5.25814035
16.71529920 7.36970800 8.18325150
8.71138350 10.42633680 3.00909240
9.53122290 10.17465000 5.54202345
6.05063100 11.19465160 2.47571130
4.25461320 11.89610920 4.29330855
17.81319930 11.70384680 4.74560355
18.49934280 10.03615280 6.72704835
18.89123370 14.32638760 4.75481640
20.44636080 15.37397060 6.64757100
12.09252390 9.48155660 6.25505280
10.63511940 9.16467480 8.76487470
14.08422990 11.10956780 5.47696290
17.45560830 7.43860920 6.58759920
17.77652250 7.74616060 9.48353595
17.91838920 5.19919240 4.69676055
6.36820080 9.93294760 5.98075950
6.95192730 11.52199560 5.46635295
7.94622540 10.82962220 2.54814810
8.12086800 7.44203020 5.35876230
9.22700850 7.52085200 3.97035690
7.47223710 7.55991060 3.70129785
3.57349830 9.20476720 2.87179830
3.90323070 8.72599780 4.55577225
5.04139110 8.28450600 3.26869305
5.49506340 11.65406100 1.82663940
3.40334430 11.64962000 4.68476040
11.56427250 11.14784900 4.26917205
11.04537450 11.92432160 6.53289810
14.46701220 8.44274760 6.39996405
13.81598760 9.07578660 4.14311550
10.56384780 7.42201500 6.88273455
12.69404100 7.72172460 8.07218190
9.68658300 9.49202440 8.60134830
11.11417710 9.77080320 9.42560670
14.99605380 11.32867420 5.02881255
14.21680290 11.52445160 6.39789015
18.96457110 12.83879080 8.17435890
20.13574050 12.44411360 6.89965605
18.19717950 12.54092080 4.40010540
16.26152280 11.48239680 8.32102680
15.96891960 10.84914040 6.80848650
15.82458360 12.62346440 6.97332900
17.56882800 16.56176120 6.64268385
17.65280130 15.66356800 8.17811190
16.62899820 15.07086260 6.85661370
19.13007600 15.07628280 4.18662975
20.45746830 16.07335060 7.31760900
19.16002650 8.38119400 4.86147975
19.99015800 8.07560980 7.13584620
15.61557330 5.81356600 5.75033205
16.62248520 7.31143820 4.06607055
15.60766740 8.35919640 8.29360170
16.19735370 5.98227280 8.35960950
17.96730630 8.71856300 9.71269035
18.58523010 7.16413700 9.68704845
18.65649930 5.42155020 4.03357110
18.20364330 4.44384120 5.31521700
--------------------------------------------------------------------------------------------------------
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 563048. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8016. 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 2414
Maximum index for augmentation-charges 1423 (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) : 0.1453925E+04 (-0.4427537E+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 = 15597.65126549
-Hartree energ DENC = -21108.77947955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87492052
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00241360
eigenvalues EBANDS = -1105.67388843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.92518380 eV
energy without entropy = 1453.92277021 energy(sigma->0) = 1453.92437927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222227E+04 (-0.1146878E+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 = 15597.65126549
-Hartree energ DENC = -21108.77947955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87492052
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05947991
eigenvalues EBANDS = -2327.95832646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.69781209 eV
energy without entropy = 231.63833218 energy(sigma->0) = 231.67798545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5913085E+03 (-0.5878075E+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 = 15597.65126549
-Hartree energ DENC = -21108.77947955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87492052
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02746025
eigenvalues EBANDS = -2919.23477289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.61065399 eV
energy without entropy = -359.63811425 energy(sigma->0) = -359.61980741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7282147E+02 (-0.7252530E+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 = 15597.65126549
-Hartree energ DENC = -21108.77947955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87492052
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03471193
eigenvalues EBANDS = -2992.06348975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.43211919 eV
energy without entropy = -432.46683111 energy(sigma->0) = -432.44368983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1660705E+01 (-0.1657683E+01)
number of electron 183.9999916 magnetization
augmentation part 8.2710440 magnetization
Broyden mixing:
rms(total) = 0.42748E+01 rms(broyden)= 0.42724E+01
rms(prec ) = 0.44342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21108.77947955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.87492052
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03509250
eigenvalues EBANDS = -2993.72457575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.09282460 eV
energy without entropy = -434.12791711 energy(sigma->0) = -434.10452211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584450E+02 (-0.1474240E+02)
number of electron 183.9999939 magnetization
augmentation part 6.3777047 magnetization
Broyden mixing:
rms(total) = 0.20879E+01 rms(broyden)= 0.20872E+01
rms(prec ) = 0.21260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21536.70680120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.05280178
PAW double counting = 10169.88623107 -10024.40048482
entropy T*S EENTRO = 0.03698584
eigenvalues EBANDS = -2540.01002488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.24832114 eV
energy without entropy = -388.28530697 energy(sigma->0) = -388.26064975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472461E+01 (-0.1304456E+01)
number of electron 183.9999943 magnetization
augmentation part 6.0918808 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
1.2918 1.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21680.09504972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.20384318
PAW double counting = 15141.66997909 -14996.91511718
entropy T*S EENTRO = 0.01937367
eigenvalues EBANDS = -2400.55186026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.77586013 eV
energy without entropy = -384.79523380 energy(sigma->0) = -384.78231802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1462514E+01 (-0.1874655E+00)
number of electron 183.9999942 magnetization
augmentation part 6.1836235 magnetization
Broyden mixing:
rms(total) = 0.43304E+00 rms(broyden)= 0.43297E+00
rms(prec ) = 0.45331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.2465 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21755.11773574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.19200274
PAW double counting = 17423.84900948 -17279.31510371
entropy T*S EENTRO = 0.05494058
eigenvalues EBANDS = -2327.86943101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31334658 eV
energy without entropy = -383.36828715 energy(sigma->0) = -383.33166010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5077044E+00 (-0.1964077E+00)
number of electron 183.9999942 magnetization
augmentation part 6.1622436 magnetization
Broyden mixing:
rms(total) = 0.12486E+00 rms(broyden)= 0.12465E+00
rms(prec ) = 0.14478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
2.3374 1.0735 1.0735 0.7556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21837.72989218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17121258
PAW double counting = 19072.03171052 -18927.79287227
entropy T*S EENTRO = 0.02790924
eigenvalues EBANDS = -2248.40668118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80564221 eV
energy without entropy = -382.83355145 energy(sigma->0) = -382.81494529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7757997E-01 (-0.2385122E-01)
number of electron 183.9999942 magnetization
augmentation part 6.1504919 magnetization
Broyden mixing:
rms(total) = 0.10735E+00 rms(broyden)= 0.10724E+00
rms(prec ) = 0.12317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
2.3118 1.0458 1.0458 0.6601 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21858.47991673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81206563
PAW double counting = 19219.71421439 -19075.46998366
entropy T*S EENTRO = 0.03142296
eigenvalues EBANDS = -2228.22883591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72806224 eV
energy without entropy = -382.75948520 energy(sigma->0) = -382.73853656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2145776E-01 (-0.1656032E-01)
number of electron 183.9999943 magnetization
augmentation part 6.1453301 magnetization
Broyden mixing:
rms(total) = 0.82943E-01 rms(broyden)= 0.82790E-01
rms(prec ) = 0.99917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.2357 1.3766 1.0614 1.0614 0.8673 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21865.07914347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90377103
PAW double counting = 19204.90067589 -19060.62748241
entropy T*S EENTRO = 0.03753882
eigenvalues EBANDS = -2221.73493543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70660448 eV
energy without entropy = -382.74414330 energy(sigma->0) = -382.71911742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4042777E-01 (-0.8173959E-02)
number of electron 183.9999942 magnetization
augmentation part 6.1476837 magnetization
Broyden mixing:
rms(total) = 0.47285E-01 rms(broyden)= 0.47196E-01
rms(prec ) = 0.62389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
2.0555 2.0555 1.0725 1.0725 0.9061 0.9061 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21880.92588078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13546836
PAW double counting = 19180.99217279 -19036.65689228
entropy T*S EENTRO = 0.04840782
eigenvalues EBANDS = -2206.15242371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66617671 eV
energy without entropy = -382.71458453 energy(sigma->0) = -382.68231265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1483902E-01 (-0.3083367E-02)
number of electron 183.9999943 magnetization
augmentation part 6.1430314 magnetization
Broyden mixing:
rms(total) = 0.73188E-01 rms(broyden)= 0.73073E-01
rms(prec ) = 0.84346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.1684 2.1684 1.0730 1.0730 0.9026 0.9026 0.5480 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21897.77495593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43522033
PAW double counting = 19176.12633699 -19031.75672167
entropy T*S EENTRO = 0.05199223
eigenvalues EBANDS = -2189.62618072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65133769 eV
energy without entropy = -382.70332992 energy(sigma->0) = -382.66866843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4219358E-02 (-0.1209447E-01)
number of electron 183.9999942 magnetization
augmentation part 6.1435614 magnetization
Broyden mixing:
rms(total) = 0.46730E-01 rms(broyden)= 0.46437E-01
rms(prec ) = 0.58590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
2.4913 2.4913 1.1431 1.1431 0.9424 0.9424 0.9251 0.3465 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21904.06094218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52462614
PAW double counting = 19169.89350788 -19025.51307309
entropy T*S EENTRO = 0.05301981
eigenvalues EBANDS = -2183.43722798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64711833 eV
energy without entropy = -382.70013814 energy(sigma->0) = -382.66479160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5241959E-02 (-0.2211663E-02)
number of electron 183.9999943 magnetization
augmentation part 6.1412427 magnetization
Broyden mixing:
rms(total) = 0.35956E-01 rms(broyden)= 0.35817E-01
rms(prec ) = 0.43066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.6117 2.6117 1.1410 1.1410 0.9603 0.8960 0.8960 0.5311 0.3103 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21919.17240573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73850996
PAW double counting = 19160.32191059 -19015.91612648
entropy T*S EENTRO = 0.04951880
eigenvalues EBANDS = -2168.55625459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64187637 eV
energy without entropy = -382.69139517 energy(sigma->0) = -382.65838264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9428443E-03 (-0.1616518E-02)
number of electron 183.9999943 magnetization
augmentation part 6.1402210 magnetization
Broyden mixing:
rms(total) = 0.37732E-01 rms(broyden)= 0.37646E-01
rms(prec ) = 0.44355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
3.0978 2.5269 0.9460 0.9460 1.1743 1.1743 1.0822 0.8379 0.3509 0.3510
0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21923.77429431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79731893
PAW double counting = 19155.34768998 -19010.93468734
entropy T*S EENTRO = 0.05074833
eigenvalues EBANDS = -2164.02256589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64281922 eV
energy without entropy = -382.69356755 energy(sigma->0) = -382.65973533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4747147E-02 (-0.1012894E-02)
number of electron 183.9999943 magnetization
augmentation part 6.1401825 magnetization
Broyden mixing:
rms(total) = 0.13771E-01 rms(broyden)= 0.13713E-01
rms(prec ) = 0.18865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
3.4894 2.5147 1.2882 1.2882 0.9223 0.9223 1.0917 0.8950 0.8950 0.3639
0.3477 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21933.28574750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89378064
PAW double counting = 19142.44415601 -18998.02124166
entropy T*S EENTRO = 0.05037228
eigenvalues EBANDS = -2154.62185722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64756636 eV
energy without entropy = -382.69793864 energy(sigma->0) = -382.66435712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8832166E-02 (-0.3172481E-03)
number of electron 183.9999943 magnetization
augmentation part 6.1396554 magnetization
Broyden mixing:
rms(total) = 0.85172E-02 rms(broyden)= 0.84827E-02
rms(prec ) = 0.12165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
3.8436 2.5012 1.4311 1.4311 0.9091 0.9091 1.0159 1.0159 0.9858 0.8816
0.3624 0.3481 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21940.42008472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94391325
PAW double counting = 19130.68471298 -18986.25700997
entropy T*S EENTRO = 0.05032993
eigenvalues EBANDS = -2147.55123109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65639853 eV
energy without entropy = -382.70672846 energy(sigma->0) = -382.67317517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9440785E-02 (-0.1964332E-03)
number of electron 183.9999943 magnetization
augmentation part 6.1394856 magnetization
Broyden mixing:
rms(total) = 0.69589E-02 rms(broyden)= 0.69528E-02
rms(prec ) = 0.94272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
5.0650 2.4194 2.4194 1.3683 1.1345 1.1345 0.8996 0.8996 0.9008 0.8725
0.8725 0.3632 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21945.63251763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96880764
PAW double counting = 19124.73493755 -18980.30438391
entropy T*S EENTRO = 0.05021745
eigenvalues EBANDS = -2142.37587151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66583931 eV
energy without entropy = -382.71605677 energy(sigma->0) = -382.68257847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9343751E-02 (-0.1266960E-03)
number of electron 183.9999943 magnetization
augmentation part 6.1390180 magnetization
Broyden mixing:
rms(total) = 0.42851E-02 rms(broyden)= 0.42683E-02
rms(prec ) = 0.54099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
5.9553 2.7140 2.4703 1.3138 0.8818 0.8818 1.0964 1.0964 1.0320 1.0320
0.8535 0.8535 0.3633 0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21950.87169626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99230091
PAW double counting = 19123.52514620 -18979.09417663
entropy T*S EENTRO = 0.05043223
eigenvalues EBANDS = -2137.17016060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67518307 eV
energy without entropy = -382.72561530 energy(sigma->0) = -382.69199381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4842107E-02 (-0.4392415E-04)
number of electron 183.9999943 magnetization
augmentation part 6.1393779 magnetization
Broyden mixing:
rms(total) = 0.39155E-02 rms(broyden)= 0.39138E-02
rms(prec ) = 0.46123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
6.1489 2.8445 2.4832 1.3575 1.3575 1.1194 1.1140 1.1140 0.9093 0.9093
0.7920 0.7920 0.6640 0.3633 0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21952.43490208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99192870
PAW double counting = 19124.32347584 -18979.89181444
entropy T*S EENTRO = 0.05047148
eigenvalues EBANDS = -2135.61215575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68002517 eV
energy without entropy = -382.73049665 energy(sigma->0) = -382.69684900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4434976E-02 (-0.2199201E-04)
number of electron 183.9999943 magnetization
augmentation part 6.1392871 magnetization
Broyden mixing:
rms(total) = 0.32595E-02 rms(broyden)= 0.32587E-02
rms(prec ) = 0.38103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
6.8277 3.2086 2.3862 1.9136 1.3501 1.3501 1.0991 1.0991 0.9052 0.9052
0.8504 0.8504 0.8176 0.8176 0.3633 0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21952.98541764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98727685
PAW double counting = 19129.24335757 -18984.81223145
entropy T*S EENTRO = 0.05049839
eigenvalues EBANDS = -2135.06091495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68446015 eV
energy without entropy = -382.73495853 energy(sigma->0) = -382.70129294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3931363E-02 (-0.2711693E-04)
number of electron 183.9999943 magnetization
augmentation part 6.1392019 magnetization
Broyden mixing:
rms(total) = 0.24173E-02 rms(broyden)= 0.24057E-02
rms(prec ) = 0.27617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
7.3951 3.7503 2.4720 2.4720 1.2340 1.2340 0.9216 0.9216 1.1358 1.1358
1.1525 0.8463 0.8463 0.8119 0.8119 0.3633 0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.52781963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97911688
PAW double counting = 19132.97004239 -18988.53832967
entropy T*S EENTRO = 0.05039074
eigenvalues EBANDS = -2134.51476330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68839151 eV
energy without entropy = -382.73878225 energy(sigma->0) = -382.70518842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1802364E-02 (-0.1043841E-04)
number of electron 183.9999943 magnetization
augmentation part 6.1392020 magnetization
Broyden mixing:
rms(total) = 0.13716E-02 rms(broyden)= 0.13694E-02
rms(prec ) = 0.15346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
7.6282 3.9367 2.5007 2.5007 1.4728 1.1370 1.1370 1.1757 1.1757 0.9205
0.9205 0.8621 0.8621 0.9222 0.7849 0.7849 0.3633 0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.74280533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97605183
PAW double counting = 19133.86600276 -18989.43423606
entropy T*S EENTRO = 0.05046748
eigenvalues EBANDS = -2134.29864564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69019387 eV
energy without entropy = -382.74066136 energy(sigma->0) = -382.70701637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6382491E-03 (-0.3553024E-05)
number of electron 183.9999943 magnetization
augmentation part 6.1391652 magnetization
Broyden mixing:
rms(total) = 0.14035E-02 rms(broyden)= 0.13990E-02
rms(prec ) = 0.16271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
7.8239 4.3041 2.5354 2.5354 1.5282 1.2821 1.2821 1.1612 1.1612 0.9174
0.9174 0.9598 0.9598 0.8414 0.8414 0.8074 0.8074 0.3483 0.3483 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.80228975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97520372
PAW double counting = 19133.30203823 -18988.87051919
entropy T*S EENTRO = 0.05048995
eigenvalues EBANDS = -2134.23872617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69083212 eV
energy without entropy = -382.74132207 energy(sigma->0) = -382.70766211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3883692E-03 (-0.2051227E-05)
number of electron 183.9999943 magnetization
augmentation part 6.1390905 magnetization
Broyden mixing:
rms(total) = 0.46989E-03 rms(broyden)= 0.46481E-03
rms(prec ) = 0.57374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6308
8.1645 4.7663 2.6114 2.6114 1.6486 1.6486 1.2636 1.2636 0.9194 0.9194
0.9183 0.9183 1.0329 1.0329 0.9589 0.8418 0.8418 0.8254 0.3633 0.3483
0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.84181058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97486402
PAW double counting = 19133.25360683 -18988.82220974
entropy T*S EENTRO = 0.05041325
eigenvalues EBANDS = -2134.19905536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69122049 eV
energy without entropy = -382.74163374 energy(sigma->0) = -382.70802491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3685017E-03 (-0.1352824E-05)
number of electron 183.9999943 magnetization
augmentation part 6.1390902 magnetization
Broyden mixing:
rms(total) = 0.61036E-03 rms(broyden)= 0.60913E-03
rms(prec ) = 0.69266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6425
8.3005 5.0974 2.6754 2.6754 1.9841 1.5835 1.2409 1.2409 1.0017 1.0017
0.9133 0.9133 1.0209 1.0049 1.0049 0.8649 0.8649 0.8436 0.8436 0.3633
0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.86874789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97402755
PAW double counting = 19132.42039260 -18987.98895800
entropy T*S EENTRO = 0.05040235
eigenvalues EBANDS = -2134.17167670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69158899 eV
energy without entropy = -382.74199135 energy(sigma->0) = -382.70838978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1337364E-03 (-0.6710810E-06)
number of electron 183.9999943 magnetization
augmentation part 6.1391161 magnetization
Broyden mixing:
rms(total) = 0.32544E-03 rms(broyden)= 0.32350E-03
rms(prec ) = 0.37581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
8.3435 5.2739 2.7665 2.7665 1.9468 1.9468 1.3594 1.3594 0.9202 0.9202
0.9553 0.9553 1.0974 1.0974 1.1682 1.1124 0.8487 0.8487 0.8168 0.8168
0.3633 0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.88739302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97411239
PAW double counting = 19132.23202615 -18987.80059479
entropy T*S EENTRO = 0.05043286
eigenvalues EBANDS = -2134.15327739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69172273 eV
energy without entropy = -382.74215559 energy(sigma->0) = -382.70853368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9554179E-04 (-0.3669624E-06)
number of electron 183.9999943 magnetization
augmentation part 6.1391159 magnetization
Broyden mixing:
rms(total) = 0.36824E-03 rms(broyden)= 0.36804E-03
rms(prec ) = 0.40850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
8.5079 5.7950 3.0199 2.5813 2.5813 1.9181 1.2463 1.2463 1.1861 1.1861
1.1248 1.1248 0.9151 0.9151 0.9906 0.9906 0.8549 0.8549 0.9170 0.8326
0.8326 0.3483 0.3483 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.90388847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97422947
PAW double counting = 19132.10375530 -18987.67233014
entropy T*S EENTRO = 0.05043482
eigenvalues EBANDS = -2134.13699034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69181827 eV
energy without entropy = -382.74225309 energy(sigma->0) = -382.70862988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3393172E-04 (-0.2055387E-06)
number of electron 183.9999943 magnetization
augmentation part 6.1391101 magnetization
Broyden mixing:
rms(total) = 0.12413E-03 rms(broyden)= 0.12258E-03
rms(prec ) = 0.14124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
8.5317 5.9394 3.3161 2.5684 2.5684 1.8327 1.5177 1.5177 1.3139 1.3139
0.9183 0.9183 0.9605 0.9605 1.1271 1.1271 0.8577 0.8577 0.9688 0.8444
0.8360 0.8360 0.3483 0.3483 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.90606100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97410542
PAW double counting = 19132.08049267 -18987.64903783
entropy T*S EENTRO = 0.05042801
eigenvalues EBANDS = -2134.13475057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69185220 eV
energy without entropy = -382.74228022 energy(sigma->0) = -382.70866154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2278777E-04 (-0.1525553E-06)
number of electron 183.9999943 magnetization
augmentation part 6.1391307 magnetization
Broyden mixing:
rms(total) = 0.19230E-03 rms(broyden)= 0.19195E-03
rms(prec ) = 0.20997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
8.6462 6.3410 3.6743 2.4571 2.3647 2.3647 1.6786 1.2698 1.2698 1.3046
1.3046 0.9167 0.9167 0.9581 0.9581 1.0993 1.0993 0.3483 0.3483 0.3633
0.8581 0.8581 0.9036 0.8374 0.8374 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.90924935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97404665
PAW double counting = 19132.13081678 -18987.69931775
entropy T*S EENTRO = 0.05042837
eigenvalues EBANDS = -2134.13157078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69187499 eV
energy without entropy = -382.74230337 energy(sigma->0) = -382.70868445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1353924E-04 (-0.6885596E-07)
number of electron 183.9999943 magnetization
augmentation part 6.1391273 magnetization
Broyden mixing:
rms(total) = 0.10806E-03 rms(broyden)= 0.10776E-03
rms(prec ) = 0.11791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
8.7327 6.4518 3.9106 2.3602 2.3602 2.0610 2.0610 1.2176 1.2176 1.2994
1.2994 0.3483 0.3483 0.3633 0.9185 0.9185 0.9590 0.9590 1.0289 1.0289
1.0354 0.8815 0.8815 0.8928 0.8928 0.8176 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.91668009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97417397
PAW double counting = 19132.19734469 -18987.76587479
entropy T*S EENTRO = 0.05043213
eigenvalues EBANDS = -2134.12425552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69188853 eV
energy without entropy = -382.74232066 energy(sigma->0) = -382.70869924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4236199E-05 (-0.2869318E-07)
number of electron 183.9999943 magnetization
augmentation part 6.1391273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15597.65126549
-Hartree energ DENC = -21953.91941117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97421842
PAW double counting = 19132.19359624 -18987.76213487
entropy T*S EENTRO = 0.05043037
eigenvalues EBANDS = -2134.12156284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69189277 eV
energy without entropy = -382.74232314 energy(sigma->0) = -382.70870289
--------------------------------------------------------------------------------------------------------
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 -57.5293 2 -57.3702 3 -57.9315 4 -57.6120 5 -57.5047
6 -58.0466 7 -92.9959 8 -93.4767 9 -92.9478 10 -92.6969
11 -92.7178 12 -93.1794 13 -93.6128 14 -93.1830 15 -92.8295
16 -92.7838 17 -79.3015 18 -79.6091 19 -80.3884 20 -80.2049
21 -79.7305 22 -79.9331 23 -80.5401 24 -80.3077 25 -71.9462
26 -72.2088 27 -72.0591 28 -71.9595 29 -72.1752 30 -72.3194
31 -41.6490 32 -41.5534 33 -43.3525 34 -41.1671 35 -41.1236
36 -41.2279 37 -41.7304 38 -41.7650 39 -41.6974 40 -44.7157
41 -44.6553 42 -39.6197 43 -39.6704 44 -39.8496 45 -39.7716
46 -39.6700 47 -39.7863 48 -42.9159 49 -42.9382 50 -42.5103
51 -42.7520 52 -41.8390 53 -41.8149 54 -43.6846 55 -41.5673
56 -41.6644 57 -41.5974 58 -41.8320 59 -41.8592 60 -41.8005
61 -44.8528 62 -44.7574 63 -39.9631 64 -39.8807 65 -39.8532
66 -39.8246 67 -39.7523 68 -39.8100 69 -42.9299 70 -42.9305
71 -43.0396 72 -43.0562
E-fermi : -5.1965 XC(G=0): -1.0149 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0977 2.00000
2 -24.9661 2.00000
3 -24.5504 2.00000
4 -24.4098 2.00000
5 -24.3273 2.00000
6 -23.9847 2.00000
7 -23.8095 2.00000
8 -23.4518 2.00000
9 -20.5681 2.00000
10 -20.5287 2.00000
11 -20.3433 2.00000
12 -20.3150 2.00000
13 -19.5752 2.00000
14 -19.5457 2.00000
15 -17.4383 2.00000
16 -17.1841 2.00000
17 -16.9844 2.00000
18 -16.6501 2.00000
19 -16.5650 2.00000
20 -16.2226 2.00000
21 -13.7923 2.00000
22 -13.5466 2.00000
23 -13.4457 2.00000
24 -13.1761 2.00000
25 -12.8164 2.00000
26 -12.7811 2.00000
27 -12.6064 2.00000
28 -12.4696 2.00000
29 -12.3289 2.00000
30 -12.0630 2.00000
31 -11.7823 2.00000
32 -11.5311 2.00000
33 -11.4548 2.00000
34 -11.3370 2.00000
35 -11.3339 2.00000
36 -10.7681 2.00000
37 -10.6304 2.00000
38 -10.5222 2.00000
39 -10.3417 2.00000
40 -10.1705 2.00000
41 -10.1398 2.00000
42 -9.8997 2.00000
43 -9.8812 2.00000
44 -9.7710 2.00000
45 -9.7445 2.00000
46 -9.7213 2.00000
47 -9.5911 2.00000
48 -9.5431 2.00000
49 -9.4900 2.00000
50 -9.3973 2.00000
51 -9.3584 2.00000
52 -9.2550 2.00000
53 -9.1281 2.00000
54 -9.0543 2.00000
55 -9.0263 2.00000
56 -8.9048 2.00000
57 -8.8738 2.00000
58 -8.7123 2.00000
59 -8.6199 2.00000
60 -8.5953 2.00000
61 -8.5464 2.00000
62 -8.3967 2.00000
63 -8.2228 2.00000
64 -8.1944 2.00000
65 -8.1349 2.00000
66 -8.0091 2.00000
67 -7.9062 2.00000
68 -7.8599 2.00000
69 -7.8063 2.00000
70 -7.7447 2.00000
71 -7.5706 2.00000
72 -7.5110 2.00000
73 -7.4470 2.00000
74 -7.3202 2.00000
75 -7.2665 2.00000
76 -7.1454 2.00000
77 -7.0272 2.00000
78 -6.9712 2.00000
79 -6.9568 2.00000
80 -6.8656 2.00000
81 -6.7958 2.00000
82 -6.7224 2.00000
83 -6.6499 2.00000
84 -6.4723 2.00000
85 -6.1494 2.00000
86 -6.0872 2.00000
87 -5.8642 2.00002
88 -5.7870 2.00024
89 -5.4176 2.06579
90 -5.3940 2.04761
91 -5.3603 1.98952
92 -5.3302 1.89681
93 -0.8402 -0.00000
94 -0.7324 -0.00000
95 -0.4311 -0.00000
96 -0.2748 -0.00000
97 -0.1885 -0.00000
98 -0.1100 -0.00000
99 -0.0143 -0.00000
100 0.0142 -0.00000
101 0.1792 0.00000
102 0.2237 0.00000
103 0.2599 0.00000
104 0.3517 0.00000
105 0.3787 0.00000
106 0.4283 0.00000
107 0.5132 0.00000
108 0.5678 0.00000
109 0.5902 0.00000
110 0.6188 0.00000
111 0.6726 0.00000
112 0.6772 0.00000
113 0.7058 0.00000
114 0.7325 0.00000
115 0.7757 0.00000
116 0.8069 0.00000
117 0.8084 0.00000
118 0.8446 0.00000
119 0.8488 0.00000
120 0.8947 0.00000
121 0.9062 0.00000
122 0.9437 0.00000
123 0.9886 0.00000
124 1.0453 0.00000
125 1.0760 0.00000
126 1.0868 0.00000
127 1.1248 0.00000
128 1.1384 0.00000
129 1.1686 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.993 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -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 8.440 -0.003 0.005 -18.651 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 -18.629
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.100 0.203 -0.036 0.015 0.032 -0.006
-3.066 1.326 -0.075 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4741.11787 4859.13876 5997.38188 724.48885 -493.46209 1150.05082
Hartree 6688.38711 6984.10530 8281.42906 640.91607 -419.01101 1117.56693
E(xc) -724.35601 -724.87923 -724.74552 0.22471 -0.32637 0.02490
Local -13416.76792-13832.87025-16251.82709 -1361.36473 891.11310 -2271.00430
n-local -65.30315 -61.42149 -62.36376 -1.42701 -0.06564 -2.81340
augment 10.75141 10.05455 9.94429 -0.26784 1.40697 0.02511
Kinetic 2750.28407 2743.52580 2728.47305 -0.38178 21.55967 7.90951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1238747 -9.5838023 -8.9453536 2.1882586 1.2146329 1.7595580
in kB -0.5561112 -1.7061056 -1.5924492 0.3895532 0.2162286 0.3132360
external PRESSURE = -1.2848887 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.330E+01 0.848E-04 -.371E-04 0.990E-04
0.658E+02 0.184E+03 0.286E+02 -.654E+02 -.181E+03 -.283E+02 -.309E+00 -.308E+01 -.264E+00 0.124E-03 0.180E-05 0.543E-04
0.160E+03 0.112E+03 0.250E+02 -.159E+03 -.109E+03 -.248E+02 -.166E+01 -.260E+01 -.252E+00 0.364E-04 0.240E-04 0.980E-05
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0.454E+02 -.898E+02 -.125E+03 -.415E+02 0.913E+02 0.125E+03 -.469E+01 -.188E+01 -.254E+00 -.224E-03 0.113E-03 -.457E-04
0.490E+02 -.157E+03 -.623E+02 -.468E+02 0.155E+03 0.610E+02 -.213E+01 0.162E+01 0.122E+01 -.705E-04 -.123E-03 0.879E-04
0.935E+02 0.554E+02 -.239E+00 -.956E+02 -.572E+02 -.128E+01 0.206E+01 0.174E+01 0.151E+01 0.154E-03 -.290E-04 0.345E-04
0.124E+03 0.232E+02 -.213E+02 -.124E+03 -.261E+02 0.230E+02 0.114E+00 0.285E+01 -.168E+01 0.177E-04 -.687E-05 0.479E-04
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0.423E+02 0.111E+03 0.945E+02 -.441E+02 -.112E+03 -.962E+02 0.177E+01 0.528E+00 0.173E+01 -.369E-03 0.131E-03 -.103E-03
0.569E+02 0.123E+03 -.107E+03 -.584E+02 -.123E+03 0.109E+03 0.154E+01 -.436E-01 -.205E+01 -.491E-03 -.484E-04 -.272E-03
-.722E+02 -.646E+02 0.265E+03 0.108E+03 0.619E+02 -.275E+03 -.360E+02 0.273E+01 0.104E+02 0.199E-03 -.563E-04 0.447E-04
0.952E+02 -.561E+02 -.105E+03 -.102E+03 0.534E+02 0.123E+03 0.657E+01 0.276E+01 -.177E+02 0.434E-03 -.106E-03 0.219E-03
0.746E+02 -.112E+03 0.244E+03 -.407E+02 0.103E+03 -.242E+03 -.339E+02 0.857E+01 -.177E+01 0.127E-03 -.103E-03 -.917E-04
0.244E+03 -.228E+03 -.518E+02 -.228E+03 0.261E+03 0.432E+02 -.159E+02 -.331E+02 0.860E+01 0.530E-04 -.150E-04 0.146E-03
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0.194E+02 0.562E+02 -.196E+02 -.199E+02 -.567E+02 0.214E+02 0.253E+00 0.328E+00 -.191E+01 0.333E-04 0.155E-03 0.169E-03
0.108E+03 0.418E+02 -.211E+03 -.107E+03 -.567E+02 0.214E+03 -.116E+01 0.149E+02 -.295E+01 -.287E-05 0.329E-04 -.128E-03
0.510E+02 -.135E+03 0.106E+03 -.693E+02 0.138E+03 -.118E+03 0.192E+02 -.318E+01 0.121E+02 -.508E-03 -.164E-04 -.125E-03
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-.836E+02 0.850E+02 -.218E+03 0.704E+02 -.902E+02 0.223E+03 0.132E+02 0.525E+01 -.556E+01 0.150E-03 0.174E-03 -.119E-03
-.807E+02 0.190E+03 0.104E+03 0.669E+02 -.191E+03 -.110E+03 0.139E+02 0.127E+01 0.602E+01 -.786E-04 0.753E-04 0.214E-04
0.458E+02 0.278E+02 -.720E+02 -.474E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 0.143E-04 -.463E-05 0.420E-04
0.111E+02 -.739E+02 -.428E+02 -.999E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.203E-04 -.932E-05 0.330E-04
0.474E+02 -.464E+02 0.779E+02 -.535E+02 0.498E+02 -.818E+02 0.614E+01 -.336E+01 0.395E+01 0.517E-04 -.223E-04 0.528E-05
0.286E+02 0.636E+02 -.495E+02 -.293E+02 -.659E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.360E-04 0.122E-05 0.201E-04
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0.512E+02 0.585E+02 0.413E+02 -.551E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.301E-04 -.646E-05 0.353E-05
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 0.208E-04 0.114E-05 0.182E-05
0.581E+02 0.406E+02 -.475E+02 -.604E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.120E-04 0.130E-04 0.125E-04
0.452E+01 0.677E+02 0.278E+02 -.126E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.114E-04 0.714E-05 -.429E-05
0.659E+02 -.600E+02 0.935E+02 -.705E+02 0.640E+02 -.992E+02 0.458E+01 -.399E+01 0.567E+01 0.186E-04 -.164E-04 -.211E-04
0.115E+03 0.237E+00 -.451E+02 -.122E+03 -.211E+01 0.485E+02 0.736E+01 0.186E+01 -.337E+01 0.313E-04 0.155E-05 0.194E-04
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0.125E+02 -.636E+02 -.287E+02 -.125E+02 0.660E+02 0.306E+02 0.634E-01 -.245E+01 -.190E+01 0.406E-04 -.589E-04 0.838E-05
-.528E+01 0.380E+02 -.102E+02 0.681E+01 -.398E+02 0.117E+02 -.158E+01 0.192E+01 -.168E+01 -.131E-03 0.670E-04 -.361E-04
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0.292E+02 0.610E+02 -.244E+01 -.312E+02 -.631E+02 0.119E+01 0.195E+01 0.205E+01 0.128E+01 0.273E-04 0.634E-04 0.258E-04
-.127E+02 0.449E+02 -.347E+02 0.152E+02 -.463E+02 0.359E+02 -.247E+01 0.145E+01 -.122E+01 -.868E-04 0.746E-04 -.474E-04
0.885E+02 -.189E+02 -.273E+02 -.953E+02 0.212E+02 0.262E+02 0.677E+01 -.224E+01 0.112E+01 0.151E-03 -.379E-04 0.128E-04
-.168E+02 -.432E+02 -.807E+02 0.202E+02 0.474E+02 0.855E+02 -.339E+01 -.421E+01 -.476E+01 -.737E-04 -.666E-04 -.127E-03
-.413E+02 -.320E+02 0.584E+02 0.465E+02 0.333E+02 -.616E+02 -.585E+01 -.153E+01 0.294E+01 -.137E-03 -.132E-04 0.179E-04
0.108E+02 -.558E+02 -.611E+02 -.103E+02 0.589E+02 0.678E+02 -.921E+00 -.301E+01 -.643E+01 -.766E-04 -.497E-04 -.816E-04
-.229E+02 -.120E+02 -.869E+02 0.223E+02 0.120E+02 0.921E+02 0.758E+00 -.410E-01 -.523E+01 -.301E-04 0.161E-04 0.998E-05
-.977E+02 0.159E+02 -.742E+01 0.103E+03 -.177E+02 0.659E+01 -.500E+01 0.194E+01 0.881E+00 -.228E-04 0.109E-04 -.912E-05
-.392E+02 -.630E+02 0.778E+02 0.422E+02 0.697E+02 -.807E+02 -.305E+01 -.671E+01 0.299E+01 -.221E-04 0.863E-05 -.356E-04
0.143E+02 -.562E+01 -.859E+02 -.147E+02 0.466E+01 0.915E+02 0.866E+00 0.137E+01 -.522E+01 -.538E-04 0.468E-04 -.196E-04
0.256E+02 0.298E+02 -.186E+01 -.285E+02 -.346E+02 -.547E+00 0.220E+01 0.455E+01 0.219E+01 -.881E-04 0.607E-04 -.209E-04
0.407E+02 -.687E+02 -.816E+01 -.434E+02 0.729E+02 0.693E+01 0.278E+01 -.430E+01 0.140E+01 -.438E-04 -.328E-04 -.125E-05
0.102E+02 -.831E+02 0.142E+02 -.104E+02 0.880E+02 -.163E+02 0.176E+00 -.492E+01 0.213E+01 -.182E-04 -.602E-04 0.273E-04
0.303E+01 -.372E+02 -.737E+02 -.280E+01 0.377E+02 0.790E+02 -.223E+00 -.560E+00 -.532E+01 -.180E-04 -.273E-04 0.297E-04
0.611E+02 -.176E+02 0.534E-01 -.658E+02 0.152E+02 -.116E+01 0.475E+01 0.232E+01 0.110E+01 -.155E-04 -.305E-04 0.151E-04
-.367E+02 -.899E+02 0.873E+02 0.387E+02 0.961E+02 -.924E+02 -.203E+01 -.628E+01 0.502E+01 -.189E-04 -.494E-04 -.326E-04
-.388E+02 -.910E+02 -.712E+02 0.392E+02 0.971E+02 0.769E+02 -.344E+00 -.605E+01 -.570E+01 -.100E-04 -.537E-04 0.296E-05
-.496E+02 0.157E+02 0.525E+02 0.504E+02 -.158E+02 -.554E+02 -.723E+00 0.152E+00 0.298E+01 0.409E-04 0.501E-04 -.496E-04
-.744E+02 0.263E+02 -.192E+02 0.769E+02 -.271E+02 0.209E+02 -.244E+01 0.835E+00 -.172E+01 0.729E-04 0.119E-04 -.207E-04
0.351E+02 0.483E+02 0.189E+01 -.377E+02 -.496E+02 -.905E+00 0.263E+01 0.133E+01 -.981E+00 -.125E-03 -.256E-08 0.247E-05
0.428E+01 0.369E+01 0.555E+02 -.482E+01 -.192E+01 -.580E+02 0.547E+00 -.179E+01 0.248E+01 -.742E-04 0.700E-04 -.501E-04
0.292E+02 0.214E+00 -.333E+02 -.316E+02 0.182E+01 0.336E+02 0.233E+01 -.203E+01 -.229E+00 -.139E-03 0.606E-04 -.384E-04
0.153E+02 0.606E+02 -.262E+02 -.164E+02 -.635E+02 0.266E+02 0.111E+01 0.286E+01 -.396E+00 -.837E-04 -.491E-04 -.274E-04
-.314E+02 -.571E+02 -.572E+02 0.326E+02 0.639E+02 0.589E+02 -.128E+01 -.686E+01 -.170E+01 0.516E-04 0.320E-03 0.689E-04
-.784E+02 0.583E+02 -.462E+02 0.840E+02 -.624E+02 0.477E+02 -.566E+01 0.415E+01 -.152E+01 0.252E-03 -.156E-03 0.497E-04
-.720E+02 0.126E+02 0.656E+02 0.772E+02 -.110E+02 -.704E+02 -.515E+01 -.154E+01 0.478E+01 0.704E-04 0.415E-04 -.647E-04
-.367E+02 0.845E+02 -.325E+02 0.386E+02 -.900E+02 0.369E+02 -.194E+01 0.540E+01 -.432E+01 0.132E-04 -.591E-04 0.590E-04
-----------------------------------------------------------------------------------------------
0.319E+02 -.526E+02 -.332E+02 -.185E-12 0.341E-12 0.199E-12 -.319E+02 0.525E+02 0.332E+02 -.146E-02 0.140E-02 -.742E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71570 10.50562 5.10358 0.001357 -0.003450 -0.005069
8.27559 7.90226 4.37142 0.001396 -0.002610 0.005626
4.36897 9.08058 3.62257 0.001047 0.000067 -0.003627
19.12749 12.82393 7.08347 0.515677 0.227883 0.055873
16.40887 11.73467 7.26744 -0.745627 -0.379057 -0.086795
17.59198 15.55247 7.08380 0.005820 -0.024865 -0.001092
8.33522 9.76680 4.47774 -0.009711 -0.001630 -0.008911
5.31575 10.67481 3.88876 0.001472 0.002835 0.004959
11.07720 10.75151 5.61347 -0.112516 0.075022 -0.041903
13.66488 9.40451 5.56489 0.365878 0.723615 -0.032762
11.50243 8.40310 7.49111 -0.073491 -0.159852 0.043059
17.99840 11.55820 6.39079 0.065571 0.091856 0.139551
19.02278 14.54509 6.41243 0.038216 0.128863 -0.062729
18.81489 8.47802 6.31315 0.062742 -0.065072 -0.015878
16.87074 6.45019 5.25814 -0.052265 0.067659 -0.003807
16.71530 7.36971 8.18325 0.058871 -0.015304 0.086083
8.71138 10.42634 3.00909 -0.004588 -0.010738 -0.010272
9.53122 10.17465 5.54202 -0.097334 0.012145 0.013384
6.05063 11.19465 2.47571 -0.001243 0.007766 0.002090
4.25461 11.89611 4.29331 -0.004463 0.004282 0.002978
17.81320 11.70385 4.74560 0.012336 0.065993 0.252243
18.49934 10.03615 6.72705 0.215040 -0.089170 -0.006997
18.89123 14.32639 4.75482 0.014556 0.002761 0.002838
20.44636 15.37397 6.64757 0.056773 0.074640 -0.017536
12.09252 9.48156 6.25505 -0.268564 -0.147717 -0.116196
10.63512 9.16467 8.76487 -0.056579 0.026689 0.091985
14.08423 11.10957 5.47696 0.934935 -0.148001 0.026159
17.45561 7.43861 6.58760 -0.027076 -0.022667 -0.034814
17.77652 7.74616 9.48354 0.036614 -0.010003 0.010027
17.91839 5.19919 4.69676 0.012738 -0.017905 -0.006031
6.36820 9.93295 5.98076 -0.002323 0.002212 -0.000480
6.95193 11.52200 5.46635 -0.000542 0.000649 -0.004056
7.94623 10.82962 2.54815 -0.003279 0.000881 -0.003444
8.12087 7.44203 5.35876 -0.003501 -0.003490 0.006176
9.22701 7.52085 3.97036 -0.000590 0.000234 -0.000993
7.47224 7.55991 3.70130 0.000415 0.004608 -0.001102
3.57350 9.20477 2.87180 0.000194 0.000070 -0.000263
3.90323 8.72600 4.55577 -0.000761 0.005235 -0.004188
5.04139 8.28451 3.26869 -0.004251 -0.003820 -0.001623
5.49506 11.65406 1.82664 -0.007796 0.006358 -0.003205
3.40334 11.64962 4.68476 -0.005689 -0.011663 0.006412
11.56427 11.14785 4.26917 -0.077771 -0.034399 -0.055510
11.04537 11.92432 6.53290 0.016936 0.016381 0.023083
14.46701 8.44275 6.39996 -0.048031 0.179492 -0.154651
13.81599 9.07579 4.14312 -0.175302 -0.510817 -0.444842
10.56385 7.42201 6.88273 -0.049308 -0.077185 0.027775
12.69404 7.72172 8.07218 -0.006832 -0.001037 0.001691
9.68658 9.49202 8.60135 -0.033986 0.003493 -0.000386
11.11418 9.77080 9.42561 0.012442 0.019226 0.030726
14.99605 11.32867 5.02881 -0.657938 -0.207045 -0.295903
14.21680 11.52445 6.39789 -0.441423 0.125591 0.215994
18.96457 12.83879 8.17436 0.071206 -0.017040 -0.035822
20.13574 12.44411 6.89966 0.516207 0.137677 0.050515
18.19718 12.54092 4.40011 -0.104487 -0.038348 0.005888
16.26152 11.48240 8.32103 0.540332 0.416282 0.328731
15.96892 10.84914 6.80849 -0.691943 -0.189720 -0.216229
15.82458 12.62346 6.97333 0.102250 -0.146245 0.172717
17.56883 16.56176 6.64268 0.015821 -0.026821 0.002540
17.65280 15.66357 8.17811 0.005326 0.000055 -0.005994
16.62900 15.07086 6.85661 0.002340 0.000364 -0.000187
19.13008 15.07628 4.18663 -0.009789 -0.016001 -0.001849
20.45747 16.07335 7.31761 0.004242 0.029206 0.007275
19.16003 8.38119 4.86148 0.000355 -0.006289 0.001512
19.99016 8.07561 7.13585 0.022062 -0.012861 0.006528
15.61557 5.81357 5.75033 0.012314 -0.007080 0.002963
16.62249 7.31144 4.06607 0.007559 -0.012310 0.019395
15.60767 8.35920 8.29360 0.015008 0.011324 0.050580
16.19735 5.98227 8.35961 0.003228 -0.005967 -0.009329
17.96731 8.71856 9.71269 -0.001149 -0.023793 0.000637
18.58523 7.16414 9.68705 0.009851 0.009290 0.010933
18.65650 5.42155 4.03357 0.011802 -0.003674 -0.014516
18.20364 4.44384 5.31522 0.009223 -0.027054 0.000066
-----------------------------------------------------------------------------------
total drift: -0.021819 -0.037286 -0.025238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6918927678 eV
energy without entropy= -382.7423231404 energy(sigma->0) = -382.70870289
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.675 1.517 0.014 2.206
5 0.677 1.531 0.018 2.226
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.679 0.961 0.267 1.907
10 0.685 0.995 0.237 1.917
11 0.680 0.990 0.241 1.911
12 0.668 0.990 0.358 2.016
13 0.672 0.962 0.320 1.954
14 0.674 0.968 0.276 1.917
15 0.679 0.981 0.236 1.896
16 0.680 0.981 0.237 1.899
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 1.245 2.942 0.010 4.197
22 1.234 2.984 0.005 4.222
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.201
25 0.975 2.210 0.006 3.191
26 0.963 2.239 0.014 3.216
27 0.985 2.189 0.016 3.191
28 0.975 2.196 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.155 0.001 0.000 0.155
46 0.153 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 0.157 0.004 0.000 0.161
51 0.163 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.161 0.002 0.000 0.163
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.164
56 0.165 0.002 0.000 0.167
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 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 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.15 55.86 3.07 92.08
total amount of memory used by VASP MPI-rank0 563048. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8016. 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): 732.003
User time (sec): 654.676
System time (sec): 77.327
Elapsed time (sec): 733.183
Maximum memory used (kb): 1305352.
Average memory used (kb): N/A
Minor page faults: 367820
Major page faults: 0
Voluntary context switches: 13911