iterations/neb0_image07_iter67_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 12:00:41
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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.84 7 1.86
2 0.274 0.395 0.289- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.144 0.455 0.238- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.651 0.646 0.477- 53 1.09 52 1.10 13 1.86 12 1.90
5 0.561 0.582 0.516- 55 1.06 57 1.06 56 1.08 12 1.87
6 0.590 0.775 0.475- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.274 0.488 0.294- 18 1.65 17 1.65 2 1.86 1 1.86
8 0.175 0.535 0.256- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.362 0.536 0.370- 43 1.48 42 1.49 18 1.65 25 1.76
10 0.445 0.469 0.347- 44 1.46 45 1.47 27 1.72 25 1.76
11 0.379 0.418 0.495- 46 1.48 47 1.48 26 1.73 25 1.74
12 0.611 0.578 0.441- 22 1.65 21 1.67 5 1.87 4 1.90
13 0.640 0.730 0.429- 24 1.64 23 1.66 4 1.86 6 1.87
14 0.632 0.422 0.425- 64 1.47 63 1.50 22 1.63 28 1.75
15 0.565 0.323 0.355- 65 1.50 66 1.50 28 1.73 30 1.73
16 0.560 0.368 0.550- 67 1.48 68 1.51 29 1.72 28 1.79
17 0.287 0.519 0.196- 33 0.98 7 1.65
18 0.309 0.512 0.370- 9 1.65 7 1.65
19 0.199 0.562 0.162- 40 0.96 8 1.68
20 0.139 0.595 0.285- 41 0.96 8 1.67
21 0.591 0.588 0.338- 54 0.98 12 1.67
22 0.629 0.501 0.452- 14 1.63 12 1.65
23 0.634 0.717 0.321- 61 0.97 13 1.66
24 0.684 0.777 0.442- 62 0.97 13 1.64
25 0.394 0.467 0.405- 11 1.74 9 1.76 10 1.76
26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.73
27 0.453 0.553 0.324- 50 0.96 51 0.98 10 1.72
28 0.584 0.373 0.441- 15 1.73 14 1.75 16 1.79
29 0.596 0.386 0.636- 69 1.01 70 1.01 16 1.72
30 0.599 0.260 0.316- 72 1.02 71 1.02 15 1.73
31 0.210 0.497 0.395- 1 1.10
32 0.230 0.576 0.360- 1 1.11
33 0.263 0.542 0.165- 17 0.98
34 0.268 0.372 0.355- 2 1.10
35 0.306 0.376 0.262- 2 1.10
36 0.247 0.378 0.244- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.437 0.301- 3 1.10
39 0.166 0.414 0.215- 3 1.10
40 0.181 0.584 0.119- 19 0.96
41 0.111 0.581 0.311- 20 0.96
42 0.375 0.556 0.278- 9 1.49
43 0.367 0.594 0.431- 9 1.48
44 0.481 0.443 0.404- 10 1.46
45 0.448 0.431 0.263- 10 1.47
46 0.348 0.366 0.462- 11 1.48
47 0.420 0.388 0.533- 11 1.48
48 0.320 0.475 0.570- 26 1.02
49 0.369 0.488 0.624- 26 1.02
50 0.483 0.573 0.318- 27 0.96
51 0.436 0.586 0.357- 27 0.98
52 0.645 0.646 0.549- 4 1.10
53 0.686 0.634 0.469- 4 1.09
54 0.604 0.625 0.303- 21 0.98
55 0.568 0.592 0.584- 5 1.06
56 0.548 0.531 0.514- 5 1.08
57 0.536 0.615 0.493- 5 1.06
58 0.589 0.826 0.446- 6 1.10
59 0.591 0.782 0.548- 6 1.10
60 0.558 0.752 0.460- 6 1.10
61 0.639 0.754 0.280- 23 0.97
62 0.685 0.808 0.492- 24 0.97
63 0.641 0.417 0.327- 14 1.50
64 0.670 0.398 0.479- 14 1.47
65 0.523 0.291 0.387- 15 1.50
66 0.556 0.366 0.274- 15 1.50
67 0.523 0.417 0.560- 16 1.48
68 0.543 0.298 0.560- 16 1.51
69 0.601 0.434 0.652- 29 1.01
70 0.623 0.358 0.650- 29 1.01
71 0.623 0.271 0.271- 30 1.02
72 0.608 0.221 0.355- 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)
0.220815560 0.525795470 0.336009660
0.273709190 0.395054120 0.288854110
0.143565870 0.454623400 0.237838110
0.651068190 0.646052470 0.476673000
0.561106530 0.581891480 0.516375150
0.590073430 0.775457090 0.475322730
0.273559550 0.487941920 0.293826610
0.174579840 0.534721540 0.255958850
0.361985500 0.536033710 0.370032460
0.445276700 0.469405470 0.346747930
0.379333060 0.417875070 0.494794730
0.610772710 0.577858940 0.441213430
0.639623360 0.730267840 0.429237550
0.631915390 0.421684280 0.425399580
0.564913230 0.323393380 0.355394910
0.560173740 0.368205600 0.550287230
0.287482970 0.518900710 0.195612850
0.309449040 0.512451630 0.370271410
0.199164020 0.561851110 0.162085940
0.138856500 0.594894480 0.284604580
0.591065960 0.588258730 0.338321220
0.629223780 0.500555370 0.451707660
0.633637170 0.716652450 0.320556080
0.684139340 0.777101990 0.441567130
0.394182120 0.467450640 0.404572640
0.352055400 0.458765480 0.580122040
0.453446710 0.552586620 0.324061560
0.584151450 0.373037420 0.441456730
0.596077960 0.386179890 0.636094460
0.598586910 0.259767320 0.315610830
0.210045540 0.497309800 0.395095970
0.230050270 0.576206250 0.359850520
0.262969540 0.541704120 0.165289970
0.268491410 0.372090660 0.354571140
0.305505250 0.376271050 0.262276230
0.247197620 0.377850760 0.243937690
0.116997290 0.460686040 0.187766790
0.128064870 0.437404120 0.300517200
0.165959610 0.414459460 0.214776110
0.180550290 0.583760670 0.118638210
0.110937920 0.581183130 0.310632280
0.375095280 0.556234780 0.278244180
0.367162430 0.593816910 0.431087230
0.480578070 0.442978020 0.404027420
0.448013910 0.431333730 0.263078920
0.348148470 0.366330610 0.461913280
0.420257720 0.387544480 0.532655330
0.320102030 0.474595480 0.570469710
0.368560460 0.488149310 0.624453940
0.482536840 0.572510880 0.317961260
0.435847420 0.585824030 0.357225530
0.645422870 0.646199700 0.549333510
0.686244450 0.633755970 0.469187860
0.603967320 0.624752090 0.303477590
0.567865490 0.592034900 0.584395190
0.548376610 0.531480870 0.514382950
0.535922270 0.614847050 0.492657630
0.588749820 0.825686290 0.445524930
0.591099330 0.782372010 0.547998820
0.558057350 0.751642970 0.459695350
0.639206610 0.753732930 0.280378900
0.685010400 0.808025870 0.491652010
0.641041140 0.416890710 0.327131140
0.669921880 0.398323220 0.478595810
0.522887500 0.290620960 0.387163260
0.555973140 0.365613150 0.274371240
0.523221000 0.416590750 0.559914380
0.542660620 0.298038180 0.560317610
0.600936490 0.434383590 0.652348040
0.622989530 0.358106610 0.649969470
0.623296050 0.270568180 0.270837180
0.607764550 0.220676950 0.355395060
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)
0.22081556 0.52579547 0.33600966
0.27370919 0.39505412 0.28885411
0.14356587 0.45462340 0.23783811
0.65106819 0.64605247 0.47667300
0.56110653 0.58189148 0.51637515
0.59007343 0.77545709 0.47532273
0.27355955 0.48794192 0.29382661
0.17457984 0.53472154 0.25595885
0.36198550 0.53603371 0.37003246
0.44527670 0.46940547 0.34674793
0.37933306 0.41787507 0.49479473
0.61077271 0.57785894 0.44121343
0.63962336 0.73026784 0.42923755
0.63191539 0.42168428 0.42539958
0.56491323 0.32339338 0.35539491
0.56017374 0.36820560 0.55028723
0.28748297 0.51890071 0.19561285
0.30944904 0.51245163 0.37027141
0.19916402 0.56185111 0.16208594
0.13885650 0.59489448 0.28460458
0.59106596 0.58825873 0.33832122
0.62922378 0.50055537 0.45170766
0.63363717 0.71665245 0.32055608
0.68413934 0.77710199 0.44156713
0.39418212 0.46745064 0.40457264
0.35205540 0.45876548 0.58012204
0.45344671 0.55258662 0.32406156
0.58415145 0.37303742 0.44145673
0.59607796 0.38617989 0.63609446
0.59858691 0.25976732 0.31561083
0.21004554 0.49730980 0.39509597
0.23005027 0.57620625 0.35985052
0.26296954 0.54170412 0.16528997
0.26849141 0.37209066 0.35457114
0.30550525 0.37627105 0.26227623
0.24719762 0.37785076 0.24393769
0.11699729 0.46068604 0.18776679
0.12806487 0.43740412 0.30051720
0.16595961 0.41445946 0.21477611
0.18055029 0.58376067 0.11863821
0.11093792 0.58118313 0.31063228
0.37509528 0.55623478 0.27824418
0.36716243 0.59381691 0.43108723
0.48057807 0.44297802 0.40402742
0.44801391 0.43133373 0.26307892
0.34814847 0.36633061 0.46191328
0.42025772 0.38754448 0.53265533
0.32010203 0.47459548 0.57046971
0.36856046 0.48814931 0.62445394
0.48253684 0.57251088 0.31796126
0.43584742 0.58582403 0.35722553
0.64542287 0.64619970 0.54933351
0.68624445 0.63375597 0.46918786
0.60396732 0.62475209 0.30347759
0.56786549 0.59203490 0.58439519
0.54837661 0.53148087 0.51438295
0.53592227 0.61484705 0.49265763
0.58874982 0.82568629 0.44552493
0.59109933 0.78237201 0.54799882
0.55805735 0.75164297 0.45969535
0.63920661 0.75373293 0.28037890
0.68501040 0.80802587 0.49165201
0.64104114 0.41689071 0.32713114
0.66992188 0.39832322 0.47859581
0.52288750 0.29062096 0.38716326
0.55597314 0.36561315 0.27437124
0.52322100 0.41659075 0.55991438
0.54266062 0.29803818 0.56031761
0.60093649 0.43438359 0.65234804
0.62298953 0.35810661 0.64996947
0.62329605 0.27056818 0.27083718
0.60776455 0.22067695 0.35539506
position of ions in cartesian coordinates (Angst):
6.62446680 10.51590940 5.04014490
8.21127570 7.90108240 4.33281165
4.30697610 9.09246800 3.56757165
19.53204570 12.92104940 7.15009500
16.83319590 11.63782960 7.74562725
17.70220290 15.50914180 7.12984095
8.20678650 9.75883840 4.40739915
5.23739520 10.69443080 3.83938275
10.85956500 10.72067420 5.55048690
13.35830100 9.38810940 5.20121895
11.37999180 8.35750140 7.42192095
18.32318130 11.55717880 6.61820145
19.18870080 14.60535680 6.43856325
18.95746170 8.43368560 6.38099370
16.94739690 6.46786760 5.33092365
16.80521220 7.36411200 8.25430845
8.62448910 10.37801420 2.93419275
9.28347120 10.24903260 5.55407115
5.97492060 11.23702220 2.43128910
4.16569500 11.89788960 4.26906870
17.73197880 11.76517460 5.07481830
18.87671340 10.01110740 6.77561490
19.00911510 14.33304900 4.80834120
20.52418020 15.54203980 6.62350695
11.82546360 9.34901280 6.06858960
10.56166200 9.17530960 8.70183060
13.60340130 11.05173240 4.86092340
17.52454350 7.46074840 6.62185095
17.88233880 7.72359780 9.54141690
17.95760730 5.19534640 4.73416245
6.30136620 9.94619600 5.92643955
6.90150810 11.52412500 5.39775780
7.88908620 10.83408240 2.47934955
8.05474230 7.44181320 5.31856710
9.16515750 7.52542100 3.93414345
7.41592860 7.55701520 3.65906535
3.50991870 9.21372080 2.81650185
3.84194610 8.74808240 4.50775800
4.97878830 8.28918920 3.22164165
5.41650870 11.67521340 1.77957315
3.32813760 11.62366260 4.65948420
11.25285840 11.12469560 4.17366270
11.01487290 11.87633820 6.46630845
14.41734210 8.85956040 6.06041130
13.44041730 8.62667460 3.94618380
10.44445410 7.32661220 6.92869920
12.60773160 7.75088960 7.98982995
9.60306090 9.49190960 8.55704565
11.05681380 9.76298620 9.36680910
14.47610520 11.45021760 4.76941890
13.07542260 11.71648060 5.35838295
19.36268610 12.92399400 8.24000265
20.58733350 12.67511940 7.03781790
18.11901960 12.49504180 4.55216385
17.03596470 11.84069800 8.76592785
16.45129830 10.62961740 7.71574425
16.07766810 12.29694100 7.38986445
17.66249460 16.51372580 6.68287395
17.73297990 15.64744020 8.21998230
16.74172050 15.03285940 6.89543025
19.17619830 15.07465860 4.20568350
20.55031200 16.16051740 7.37478015
19.23123420 8.33781420 4.90696710
20.09765640 7.96646440 7.17893715
15.68662500 5.81241920 5.80744890
16.67919420 7.31226300 4.11556860
15.69663000 8.33181500 8.39871570
16.27981860 5.96076360 8.40476415
18.02809470 8.68767180 9.78522060
18.68968590 7.16213220 9.74954205
18.69888150 5.41136360 4.06255770
18.23293650 4.41353900 5.33092590
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2383
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1455895E+04 (-0.4428667E+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 = 15038.13449773
-Hartree energ DENC = -20541.81173852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74460832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01769428
eigenvalues EBANDS = -1111.03997633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1455.89503767 eV
energy without entropy = 1455.87734339 energy(sigma->0) = 1455.88913957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1223317E+04 (-0.1145535E+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 = 15038.13449773
-Hartree energ DENC = -20541.81173852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74460832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02632384
eigenvalues EBANDS = -2334.36558463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.57805893 eV
energy without entropy = 232.55173509 energy(sigma->0) = 232.56928432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5985057E+03 (-0.5950804E+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 = 15038.13449773
-Hartree energ DENC = -20541.81173852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74460832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04030335
eigenvalues EBANDS = -2932.88530925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.92768618 eV
energy without entropy = -365.96798953 energy(sigma->0) = -365.94112063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6758176E+02 (-0.6733166E+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 = 15038.13449773
-Hartree energ DENC = -20541.81173852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74460832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02061019
eigenvalues EBANDS = -3000.44737237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50944246 eV
energy without entropy = -433.53005265 energy(sigma->0) = -433.51631252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1492796E+01 (-0.1489934E+01)
number of electron 184.0000017 magnetization
augmentation part 8.3339114 magnetization
Broyden mixing:
rms(total) = 0.43122E+01 rms(broyden)= 0.43097E+01
rms(prec ) = 0.44731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -20541.81173852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74460832
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02079337
eigenvalues EBANDS = -3001.94035121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00223813 eV
energy without entropy = -435.02303150 energy(sigma->0) = -435.00916925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4685868E+02 (-0.1515631E+02)
number of electron 184.0000020 magnetization
augmentation part 6.4275444 magnetization
Broyden mixing:
rms(total) = 0.21155E+01 rms(broyden)= 0.21147E+01
rms(prec ) = 0.21540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -20974.15760378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.26198165
PAW double counting = 10199.07823380 -10053.66273813
entropy T*S EENTRO = 0.04190441
eigenvalues EBANDS = -2543.08153693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.14355565 eV
energy without entropy = -388.18546006 energy(sigma->0) = -388.15752379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3592853E+01 (-0.1365352E+01)
number of electron 184.0000021 magnetization
augmentation part 6.1331747 magnetization
Broyden mixing:
rms(total) = 0.10504E+01 rms(broyden)= 0.10501E+01
rms(prec ) = 0.10754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21119.53025054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.58097168
PAW double counting = 15242.33386170 -15097.68035905
entropy T*S EENTRO = 0.02584973
eigenvalues EBANDS = -2401.65697999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.55070313 eV
energy without entropy = -384.57655286 energy(sigma->0) = -384.55931971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1459257E+01 (-0.2052273E+00)
number of electron 184.0000021 magnetization
augmentation part 6.2218963 magnetization
Broyden mixing:
rms(total) = 0.44449E+00 rms(broyden)= 0.44441E+00
rms(prec ) = 0.46410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2661 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21193.43553162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.55723853
PAW double counting = 17479.17843871 -17334.75269503
entropy T*S EENTRO = 0.03876656
eigenvalues EBANDS = -2330.05386699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09144651 eV
energy without entropy = -383.13021307 energy(sigma->0) = -383.10436870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5676986E+00 (-0.1605422E+00)
number of electron 184.0000020 magnetization
augmentation part 6.1983644 magnetization
Broyden mixing:
rms(total) = 0.11996E+00 rms(broyden)= 0.11981E+00
rms(prec ) = 0.13849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.3041 1.0725 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21278.39747644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77816242
PAW double counting = 19196.54643201 -19052.43528696
entropy T*S EENTRO = 0.02408951
eigenvalues EBANDS = -2248.41587176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52374789 eV
energy without entropy = -382.54783740 energy(sigma->0) = -382.53177773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6508697E-01 (-0.1451634E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1898664 magnetization
Broyden mixing:
rms(total) = 0.87106E-01 rms(broyden)= 0.87044E-01
rms(prec ) = 0.10379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.2806 1.2076 0.9466 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21296.83462301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27344561
PAW double counting = 19287.50508116 -19143.36764069
entropy T*S EENTRO = 0.02796490
eigenvalues EBANDS = -2230.43909222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45866092 eV
energy without entropy = -382.48662582 energy(sigma->0) = -382.46798255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2704533E-01 (-0.1643737E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1834007 magnetization
Broyden mixing:
rms(total) = 0.90644E-01 rms(broyden)= 0.90466E-01
rms(prec ) = 0.10690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.1773 1.5191 1.1140 1.1140 0.8444 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21310.50490179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52023827
PAW double counting = 19290.56125966 -19146.37753525
entropy T*S EENTRO = 0.03190242
eigenvalues EBANDS = -2217.03878223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43161559 eV
energy without entropy = -382.46351801 energy(sigma->0) = -382.44224973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2163019E-01 (-0.1991361E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1879471 magnetization
Broyden mixing:
rms(total) = 0.53471E-01 rms(broyden)= 0.53218E-01
rms(prec ) = 0.67163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.0336 2.0336 1.1014 1.1014 0.8616 0.8616 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21322.61067787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69519088
PAW double counting = 19270.80008143 -19126.57338460
entropy T*S EENTRO = 0.04059079
eigenvalues EBANDS = -2205.13798937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40998540 eV
energy without entropy = -382.45057620 energy(sigma->0) = -382.42351567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1346056E-01 (-0.1147037E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1845984 magnetization
Broyden mixing:
rms(total) = 0.40240E-01 rms(broyden)= 0.40232E-01
rms(prec ) = 0.52265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.4689 2.4689 1.0880 1.0880 1.0768 1.0768 0.8481 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21335.87881166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93069305
PAW double counting = 19276.22506074 -19131.97377314
entropy T*S EENTRO = 0.04060268
eigenvalues EBANDS = -2192.11649984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39652484 eV
energy without entropy = -382.43712752 energy(sigma->0) = -382.41005907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7500453E-02 (-0.2802181E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1796935 magnetization
Broyden mixing:
rms(total) = 0.23776E-01 rms(broyden)= 0.23652E-01
rms(prec ) = 0.32409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
3.0229 2.5523 1.0934 1.0934 1.1231 1.1231 0.9567 0.7609 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21357.17811614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23918951
PAW double counting = 19257.19107760 -19112.90113278
entropy T*S EENTRO = 0.03654348
eigenvalues EBANDS = -2171.15278938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38902439 eV
energy without entropy = -382.42556786 energy(sigma->0) = -382.40120555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3985182E-02 (-0.1202335E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1792997 magnetization
Broyden mixing:
rms(total) = 0.13361E-01 rms(broyden)= 0.13323E-01
rms(prec ) = 0.19502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
3.2772 2.5179 1.2443 1.2443 1.0136 1.0136 1.0083 1.0083 0.7516 0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21369.30518015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.38097049
PAW double counting = 19243.32008865 -19099.01239040
entropy T*S EENTRO = 0.03876680
eigenvalues EBANDS = -2159.19146828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39300957 eV
energy without entropy = -382.43177637 energy(sigma->0) = -382.40593183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9505652E-02 (-0.2756097E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1788392 magnetization
Broyden mixing:
rms(total) = 0.90121E-02 rms(broyden)= 0.90077E-02
rms(prec ) = 0.13590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
4.0513 2.4294 1.7720 1.1542 1.1542 1.0203 1.0203 1.0395 1.0395 0.7484
0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21376.84790398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.43305502
PAW double counting = 19231.14421165 -19086.83076343
entropy T*S EENTRO = 0.03746008
eigenvalues EBANDS = -2151.71477790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40251522 eV
energy without entropy = -382.43997530 energy(sigma->0) = -382.41500192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1078937E-01 (-0.2718421E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1790398 magnetization
Broyden mixing:
rms(total) = 0.64837E-02 rms(broyden)= 0.64803E-02
rms(prec ) = 0.86974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
4.5883 2.5185 2.1452 1.0662 1.0662 1.1828 1.1828 1.0180 0.9044 0.9044
0.7315 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21385.54902237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48947717
PAW double counting = 19224.52085258 -19080.20159171
entropy T*S EENTRO = 0.03789419
eigenvalues EBANDS = -2143.08711778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41330459 eV
energy without entropy = -382.45119878 energy(sigma->0) = -382.42593599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7026793E-02 (-0.1144840E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1790436 magnetization
Broyden mixing:
rms(total) = 0.50520E-02 rms(broyden)= 0.50503E-02
rms(prec ) = 0.64786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
5.4014 2.4713 2.4713 1.1501 1.1501 1.1556 1.1556 1.1633 0.9151 0.9151
0.7503 0.7503 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21388.67954553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.49911522
PAW double counting = 19221.49321180 -19077.17439572
entropy T*S EENTRO = 0.03777839
eigenvalues EBANDS = -2139.97269887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42033139 eV
energy without entropy = -382.45810978 energy(sigma->0) = -382.43292419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6369232E-02 (-0.5216166E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1784183 magnetization
Broyden mixing:
rms(total) = 0.36911E-02 rms(broyden)= 0.36892E-02
rms(prec ) = 0.46382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
5.9831 2.7889 2.4344 1.2535 1.2535 1.0736 1.0736 1.1587 0.9727 0.9727
0.8485 0.8485 0.7349 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21390.87414950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.50377278
PAW double counting = 19225.27356807 -19080.95532468
entropy T*S EENTRO = 0.03751217
eigenvalues EBANDS = -2137.78828278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42670062 eV
energy without entropy = -382.46421279 energy(sigma->0) = -382.43920467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4086109E-02 (-0.1486444E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1786248 magnetization
Broyden mixing:
rms(total) = 0.23378E-02 rms(broyden)= 0.23365E-02
rms(prec ) = 0.30877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
6.7145 3.0820 2.4399 1.8013 1.1332 1.1332 1.3198 0.3415 1.0688 1.0688
0.8620 0.8620 1.0361 0.8917 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21391.87386969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.49980441
PAW double counting = 19227.51461065 -19083.19603186
entropy T*S EENTRO = 0.03748254
eigenvalues EBANDS = -2136.78898611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43078673 eV
energy without entropy = -382.46826927 energy(sigma->0) = -382.44328091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6065655E-02 (-0.4319040E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1786772 magnetization
Broyden mixing:
rms(total) = 0.16120E-02 rms(broyden)= 0.16106E-02
rms(prec ) = 0.19564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6851
7.4215 3.5602 2.3676 2.3676 1.0737 1.0737 1.1610 1.1610 1.0919 1.0919
0.3415 0.8662 0.8662 0.8746 0.8746 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21392.73033123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.49135087
PAW double counting = 19233.48481751 -19089.16597206
entropy T*S EENTRO = 0.03743885
eigenvalues EBANDS = -2135.93035966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43685238 eV
energy without entropy = -382.47429124 energy(sigma->0) = -382.44933200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1728233E-02 (-0.6977261E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1785199 magnetization
Broyden mixing:
rms(total) = 0.12826E-02 rms(broyden)= 0.12821E-02
rms(prec ) = 0.15082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7008
7.6229 3.8222 2.4047 2.4047 1.1361 1.1361 1.2039 1.2039 1.2239 1.2239
0.3415 0.8599 0.8599 0.9203 0.9203 0.8890 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21392.95918506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48850634
PAW double counting = 19234.63028969 -19090.31151289
entropy T*S EENTRO = 0.03736387
eigenvalues EBANDS = -2135.70024589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43858062 eV
energy without entropy = -382.47594448 energy(sigma->0) = -382.45103524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1145879E-02 (-0.7397548E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1783740 magnetization
Broyden mixing:
rms(total) = 0.99362E-03 rms(broyden)= 0.99293E-03
rms(prec ) = 0.11366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
7.7220 4.2309 2.4827 2.4827 1.3667 1.3667 1.0781 1.0781 1.3280 1.1389
1.1389 0.3415 0.9697 0.9697 0.8447 0.8447 0.8631 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21392.99538098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48544366
PAW double counting = 19234.03978212 -19089.72103298
entropy T*S EENTRO = 0.03734451
eigenvalues EBANDS = -2135.66208615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43972649 eV
energy without entropy = -382.47707100 energy(sigma->0) = -382.45217466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6866787E-03 (-0.2090697E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1783816 magnetization
Broyden mixing:
rms(total) = 0.49670E-03 rms(broyden)= 0.49605E-03
rms(prec ) = 0.60319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
8.2433 4.8392 2.6255 2.6255 1.9333 1.1057 1.1057 0.3415 1.1647 1.1647
1.1160 1.1160 0.8423 0.8423 1.0587 1.0587 0.9569 0.7519 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21393.05392572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48523287
PAW double counting = 19234.03283692 -19089.71412694
entropy T*S EENTRO = 0.03737752
eigenvalues EBANDS = -2135.60401115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44041317 eV
energy without entropy = -382.47779069 energy(sigma->0) = -382.45287235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3885521E-03 (-0.2440383E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1784770 magnetization
Broyden mixing:
rms(total) = 0.40073E-03 rms(broyden)= 0.40022E-03
rms(prec ) = 0.45990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7656
8.2001 5.2255 2.6242 2.6242 1.9758 1.0679 1.0679 1.2477 1.2477 1.1902
1.1902 1.1296 1.1296 0.3415 0.8458 0.8458 0.8870 0.8870 0.7449 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21393.09050602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48446014
PAW double counting = 19233.41673508 -19089.09797611
entropy T*S EENTRO = 0.03739671
eigenvalues EBANDS = -2135.56711485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44080173 eV
energy without entropy = -382.47819843 energy(sigma->0) = -382.45326729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1097424E-03 (-0.2540927E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1784495 magnetization
Broyden mixing:
rms(total) = 0.19901E-03 rms(broyden)= 0.19894E-03
rms(prec ) = 0.26019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
8.5401 5.4570 2.9517 2.6090 1.8849 1.8849 1.1067 1.1067 0.3415 1.1467
1.1467 1.2182 1.2182 1.0584 1.0584 0.8435 0.8435 0.9836 0.7495 0.8710
0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21393.10060759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48458845
PAW double counting = 19233.41372695 -19089.09516856
entropy T*S EENTRO = 0.03739007
eigenvalues EBANDS = -2135.55704410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44091147 eV
energy without entropy = -382.47830153 energy(sigma->0) = -382.45337482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1317437E-03 (-0.6858203E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1784056 magnetization
Broyden mixing:
rms(total) = 0.41216E-03 rms(broyden)= 0.41200E-03
rms(prec ) = 0.43503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7993
8.5541 5.8265 3.1835 2.4302 1.9952 1.9952 1.0380 1.0380 0.3415 1.0979
1.0979 1.2492 1.2492 1.1649 1.1649 1.0581 0.8504 0.8504 0.9013 0.9013
0.7471 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21393.13197608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48473043
PAW double counting = 19233.04897080 -19088.73044974
entropy T*S EENTRO = 0.03739033
eigenvalues EBANDS = -2135.52591229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44104321 eV
energy without entropy = -382.47843354 energy(sigma->0) = -382.45350665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3530145E-04 (-0.1582406E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1784090 magnetization
Broyden mixing:
rms(total) = 0.19985E-03 rms(broyden)= 0.19984E-03
rms(prec ) = 0.21813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8263
8.6388 6.0399 3.4720 2.4565 2.4565 1.6411 1.6411 1.1120 1.1120 1.4189
1.1893 1.1893 0.3415 1.1568 1.1568 0.8449 0.8449 0.9884 0.9884 0.8715
0.8715 0.7476 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21393.13988131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48479662
PAW double counting = 19233.08928977 -19088.77070681
entropy T*S EENTRO = 0.03739738
eigenvalues EBANDS = -2135.51817750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44107851 eV
energy without entropy = -382.47847590 energy(sigma->0) = -382.45354431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3634928E-04 (-0.8969708E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1785299 magnetization
Broyden mixing:
rms(total) = 0.50211E-03 rms(broyden)= 0.50176E-03
rms(prec ) = 0.51996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
8.6493 6.1797 3.5962 2.5350 2.5350 1.6062 1.6062 1.0648 1.0648 0.3415
1.1405 1.1405 1.2335 1.2335 1.1319 1.1319 0.8519 0.8519 0.9781 0.8957
0.8957 0.7500 0.7287 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21393.14474084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48459905
PAW double counting = 19233.04728350 -19088.72857240
entropy T*S EENTRO = 0.03740256
eigenvalues EBANDS = -2135.51329006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44111486 eV
energy without entropy = -382.47851742 energy(sigma->0) = -382.45358238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7137631E-05 (-0.1584966E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1785299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15038.13449773
-Hartree energ DENC = -21393.14956243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.48476264
PAW double counting = 19233.07200314 -19088.75341083
entropy T*S EENTRO = 0.03739429
eigenvalues EBANDS = -2135.50851215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44112200 eV
energy without entropy = -382.47851629 energy(sigma->0) = -382.45358676
--------------------------------------------------------------------------------------------------------
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 -57.4799 2 -57.4151 3 -57.9366 4 -57.6828 5 -57.2369
6 -57.9750 7 -92.9829 8 -93.4347 9 -93.0542 10 -92.7777
11 -92.6769 12 -93.2386 13 -93.5425 14 -93.1203 15 -92.6617
16 -92.9380 17 -79.4162 18 -79.6491 19 -80.3930 20 -80.1871
21 -79.5959 22 -79.8988 23 -80.4918 24 -80.3436 25 -71.8665
26 -72.1503 27 -72.1872 28 -71.9693 29 -72.4852 30 -72.0592
31 -41.6879 32 -41.5621 33 -43.4945 34 -41.2210 35 -41.1863
36 -41.3073 37 -41.7211 38 -41.7570 39 -41.6898 40 -44.7988
41 -44.7028 42 -39.7433 43 -40.0518 44 -39.7745 45 -39.8149
46 -39.6412 47 -39.8086 48 -42.8360 49 -42.8917 50 -43.5199
51 -43.4888 52 -41.8110 53 -41.7721 54 -43.6906 55 -41.6030
56 -41.3281 57 -41.4970 58 -41.7975 59 -41.8145 60 -41.7397
61 -44.8302 62 -44.7496 63 -39.7591 64 -39.9448 65 -39.6537
66 -39.5446 67 -39.9116 68 -39.8156 69 -43.3103 70 -43.3142
71 -42.7404 72 -42.7837
E-fermi : -5.0219 XC(G=0): -1.0250 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1187 2.00000
2 -24.9820 2.00000
3 -24.5773 2.00000
4 -24.4399 2.00000
5 -24.2224 2.00000
6 -24.1047 2.00000
7 -23.7280 2.00000
8 -23.5830 2.00000
9 -20.9362 2.00000
10 -20.7234 2.00000
11 -20.2918 2.00000
12 -20.2119 2.00000
13 -19.5463 2.00000
14 -19.4715 2.00000
15 -17.3020 2.00000
16 -17.2172 2.00000
17 -16.8645 2.00000
18 -16.6902 2.00000
19 -16.4190 2.00000
20 -16.2929 2.00000
21 -13.7801 2.00000
22 -13.5651 2.00000
23 -13.4993 2.00000
24 -13.1802 2.00000
25 -12.9729 2.00000
26 -12.7991 2.00000
27 -12.6110 2.00000
28 -12.4768 2.00000
29 -12.2998 2.00000
30 -12.2428 2.00000
31 -11.7888 2.00000
32 -11.7014 2.00000
33 -11.6468 2.00000
34 -11.5541 2.00000
35 -11.3113 2.00000
36 -11.1801 2.00000
37 -10.5544 2.00000
38 -10.3325 2.00000
39 -10.2707 2.00000
40 -10.1432 2.00000
41 -10.0124 2.00000
42 -9.9099 2.00000
43 -9.8448 2.00000
44 -9.7484 2.00000
45 -9.6577 2.00000
46 -9.5956 2.00000
47 -9.5645 2.00000
48 -9.4660 2.00000
49 -9.4298 2.00000
50 -9.3921 2.00000
51 -9.2680 2.00000
52 -9.2277 2.00000
53 -9.1332 2.00000
54 -9.0893 2.00000
55 -9.0492 2.00000
56 -8.9581 2.00000
57 -8.8453 2.00000
58 -8.8206 2.00000
59 -8.7017 2.00000
60 -8.6160 2.00000
61 -8.4870 2.00000
62 -8.3217 2.00000
63 -8.2275 2.00000
64 -8.2068 2.00000
65 -8.1628 2.00000
66 -8.1038 2.00000
67 -7.9648 2.00000
68 -7.8892 2.00000
69 -7.8832 2.00000
70 -7.7563 2.00000
71 -7.6310 2.00000
72 -7.5632 2.00000
73 -7.4834 2.00000
74 -7.3602 2.00000
75 -7.2351 2.00000
76 -7.2059 2.00000
77 -7.0388 2.00000
78 -6.9779 2.00000
79 -6.8738 2.00000
80 -6.8256 2.00000
81 -6.7675 2.00000
82 -6.7188 2.00000
83 -6.5619 2.00000
84 -6.5541 2.00000
85 -6.1238 2.00000
86 -6.0018 2.00000
87 -5.9441 2.00000
88 -5.6354 2.00013
89 -5.5843 2.00051
90 -5.3217 2.05538
91 -5.2171 2.04484
92 -5.1562 1.89914
93 -0.8360 -0.00000
94 -0.7332 -0.00000
95 -0.4121 -0.00000
96 -0.2580 -0.00000
97 -0.1881 -0.00000
98 -0.1287 -0.00000
99 -0.0471 -0.00000
100 -0.0043 -0.00000
101 0.1728 -0.00000
102 0.2076 -0.00000
103 0.2589 -0.00000
104 0.3159 0.00000
105 0.3751 0.00000
106 0.4304 0.00000
107 0.4978 0.00000
108 0.5291 0.00000
109 0.5611 0.00000
110 0.5921 0.00000
111 0.6363 0.00000
112 0.6835 0.00000
113 0.6985 0.00000
114 0.7097 0.00000
115 0.7685 0.00000
116 0.8009 0.00000
117 0.8144 0.00000
118 0.8301 0.00000
119 0.8564 0.00000
120 0.8813 0.00000
121 0.9149 0.00000
122 0.9191 0.00000
123 0.9917 0.00000
124 1.0220 0.00000
125 1.0614 0.00000
126 1.0883 0.00000
127 1.0978 0.00000
128 1.1395 0.00000
129 1.1516 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.990 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.310 0.002 -0.003 8.433 -0.003 0.005
0.003 0.004 0.002 -4.308 0.001 -0.003 8.429 -0.001
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.001 8.421
-0.004 -0.005 8.433 -0.003 0.005 -18.635 0.005 -0.010
-0.010 -0.013 -0.003 8.429 -0.001 0.005 -18.628 0.003
0.003 0.003 0.005 -0.001 8.421 -0.010 0.003 -18.611
total augmentation occupancy for first ion, spin component: 1
7.384 -3.149 0.085 0.182 -0.015 0.013 0.029 -0.002
-3.149 1.370 -0.065 -0.146 0.022 -0.007 -0.016 0.002
0.085 -0.065 1.594 -0.004 -0.009 0.138 -0.003 0.005
0.182 -0.146 -0.004 1.597 0.010 -0.003 0.134 -0.001
-0.015 0.022 -0.009 0.010 1.635 0.005 -0.001 0.127
0.013 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001
0.029 -0.016 -0.003 0.134 -0.001 -0.001 0.011 -0.000
-0.002 0.002 0.005 -0.001 0.127 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 4646.84940 4534.48855 5856.78421 574.72240 -521.01138 1178.22774
Hartree 6621.25705 6637.62396 8134.28901 521.75537 -441.45720 1140.62103
E(xc) -725.00265 -725.50895 -725.52840 0.11308 -0.40991 -0.22135
Local -13245.02486-13157.87390-15973.44494 -1097.64359 939.47679 -2321.10061
n-local -67.57098 -62.70447 -65.83448 -1.17925 1.67841 0.56017
augment 10.78434 10.25524 10.04142 -0.19353 1.42250 -0.24978
Kinetic 2746.86257 2744.78063 2742.37173 2.62673 21.19789 3.77236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9176154 -6.1761945 -8.5587037 0.2012069 0.8971051 1.6095722
in kB 0.1633536 -1.0994843 -1.5236179 0.0358188 0.1597024 0.2865356
external PRESSURE = -0.8199162 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
-----------------------------------------------------------------------------------------------
0.112E+03 -.324E+02 -.106E+03 -.111E+03 0.313E+02 0.102E+03 -.102E+01 0.119E+01 0.312E+01 -.166E-03 -.467E-04 -.690E-04
0.631E+02 0.187E+03 0.274E+02 -.627E+02 -.185E+03 -.270E+02 -.465E+00 -.293E+01 -.411E+00 0.475E-04 -.893E-04 -.127E-03
0.160E+03 0.113E+03 0.273E+02 -.158E+03 -.111E+03 -.272E+02 -.177E+01 -.263E+01 -.184E+00 0.518E-04 0.403E-05 -.238E-04
-.158E+03 -.244E+02 -.835E+02 0.156E+03 0.247E+02 0.805E+02 0.146E+01 -.856E+00 0.319E+01 -.117E-03 -.250E-04 -.872E-04
0.557E+02 -.626E+02 -.125E+03 -.526E+02 0.630E+02 0.122E+03 -.235E+01 -.106E+01 0.168E+01 -.130E-03 -.903E-05 -.885E-05
0.568E+02 -.145E+03 -.624E+02 -.546E+02 0.143E+03 0.613E+02 -.232E+01 0.213E+01 0.109E+01 -.269E-04 -.205E-03 0.818E-04
0.912E+02 0.625E+02 0.927E+01 -.934E+02 -.638E+02 -.958E+01 0.223E+01 0.133E+01 0.447E+00 -.808E-03 -.527E-03 -.115E-02
0.125E+03 0.208E+02 -.163E+02 -.125E+03 -.238E+02 0.186E+02 -.337E+00 0.307E+01 -.244E+01 -.118E-03 0.152E-03 -.512E-04
-.118E+02 -.156E+03 0.650E+01 0.125E+02 0.157E+03 -.887E+01 -.131E+01 -.230E+01 0.228E+01 0.161E-02 0.283E-03 -.146E-04
-.570E+02 0.104E+03 0.770E+02 0.601E+02 -.104E+03 -.764E+02 -.342E+01 0.289E+00 0.118E+00 -.719E-04 -.184E-03 0.471E-04
0.140E+02 0.164E+03 -.904E+02 -.144E+02 -.166E+03 0.915E+02 0.201E+00 0.219E+01 -.885E+00 0.138E-03 0.211E-04 0.329E-04
-.846E+02 -.503E+02 -.468E+02 0.810E+02 0.532E+02 0.488E+02 0.306E+01 -.269E+01 -.196E+01 -.663E-03 0.117E-02 -.473E-03
-.401E+02 -.862E+02 -.497E+02 0.392E+02 0.861E+02 0.524E+02 0.499E+00 -.272E+00 -.242E+01 0.487E-04 -.124E-03 -.124E-03
-.200E+03 0.112E+03 0.538E+02 0.203E+03 -.114E+03 -.557E+02 -.314E+01 0.158E+01 0.122E+01 -.142E-04 -.160E-02 -.495E-03
0.457E+02 0.104E+03 0.903E+02 -.476E+02 -.104E+03 -.922E+02 0.151E+01 0.153E+00 0.105E+01 0.238E-03 -.151E-03 -.266E-04
0.639E+02 0.116E+03 -.980E+02 -.659E+02 -.116E+03 0.100E+03 0.210E+01 -.408E+00 -.278E+01 0.223E-03 -.831E-04 0.295E-04
-.738E+02 -.524E+02 0.271E+03 0.110E+03 0.466E+02 -.282E+03 -.357E+02 0.577E+01 0.109E+02 0.376E-04 -.220E-03 -.887E-04
0.101E+03 -.772E+02 -.137E+03 -.111E+03 0.776E+02 0.158E+03 0.105E+02 -.255E+00 -.204E+02 0.750E-03 -.995E-04 -.104E-02
0.729E+02 -.120E+03 0.242E+03 -.385E+02 0.112E+03 -.240E+03 -.343E+02 0.759E+01 -.248E+01 0.300E-03 -.254E-03 -.199E-04
0.244E+03 -.229E+03 -.536E+02 -.228E+03 0.263E+03 0.455E+02 -.155E+02 -.339E+02 0.801E+01 0.267E-03 0.172E-03 0.941E-04
0.246E+02 -.274E+01 0.254E+03 -.507E+02 -.215E+02 -.262E+03 0.264E+02 0.242E+02 0.790E+01 -.204E-03 -.336E-03 -.265E-03
-.252E+03 0.484E+02 -.490E+02 0.261E+03 -.464E+02 0.596E+02 -.893E+01 -.123E+01 -.104E+02 -.542E-03 -.414E-03 -.720E-03
-.829E+02 -.103E+03 0.260E+03 0.741E+02 0.687E+02 -.265E+03 0.880E+01 0.343E+02 0.471E+01 -.669E-04 -.478E-03 -.167E-03
-.303E+03 -.200E+03 -.983E+01 0.328E+03 0.193E+03 -.169E+02 -.249E+02 0.807E+01 0.269E+02 -.346E-04 -.391E-03 -.126E-03
-.298E+01 0.802E+02 -.174E+02 0.173E+01 -.832E+02 0.176E+02 0.187E+01 0.377E+01 -.111E+01 0.147E-03 -.112E-03 0.691E-04
0.929E+02 0.346E+02 -.210E+03 -.915E+02 -.485E+02 0.212E+03 -.150E+01 0.139E+02 -.242E+01 0.142E-03 -.113E-03 0.102E-03
-.251E+02 -.114E+03 0.128E+03 0.176E+02 0.106E+03 -.142E+03 0.645E+01 0.712E+01 0.139E+02 0.955E-04 -.396E-04 -.136E-04
-.424E+02 0.119E+03 0.403E+01 0.407E+02 -.118E+03 -.359E+01 0.192E+01 -.292E+00 0.718E+00 0.159E-03 -.341E-03 -.211E-03
-.772E+02 0.873E+02 -.210E+03 0.646E+02 -.931E+02 0.215E+03 0.122E+02 0.569E+01 -.465E+01 -.119E-03 -.193E-03 -.191E-03
-.749E+02 0.184E+03 0.103E+03 0.607E+02 -.185E+03 -.109E+03 0.144E+02 0.832E+00 0.608E+01 -.244E-03 0.396E-03 0.140E-03
0.460E+02 0.278E+02 -.729E+02 -.475E+02 -.305E+02 0.772E+02 0.151E+01 0.269E+01 -.428E+01 -.497E-04 -.119E-04 0.363E-04
0.107E+02 -.751E+02 -.423E+02 -.936E+01 0.798E+02 0.440E+02 -.133E+01 -.480E+01 -.177E+01 -.660E-04 0.166E-04 0.545E-05
0.456E+02 -.509E+02 0.786E+02 -.517E+02 0.547E+02 -.826E+02 0.598E+01 -.382E+01 0.394E+01 0.815E-05 -.268E-04 -.346E-04
0.284E+02 0.642E+02 -.497E+02 -.291E+02 -.666E+02 0.546E+02 0.726E+00 0.231E+01 -.485E+01 0.136E-04 -.303E-04 -.318E-04
-.344E+02 0.608E+02 0.340E+02 0.391E+02 -.627E+02 -.359E+02 -.468E+01 0.189E+01 0.196E+01 0.352E-05 -.171E-04 -.136E-04
0.510E+02 0.595E+02 0.418E+02 -.550E+02 -.613E+02 -.452E+02 0.386E+01 0.174E+01 0.332E+01 0.495E-04 -.832E-05 -.532E-05
0.730E+02 0.146E+02 0.471E+02 -.769E+02 -.141E+02 -.508E+02 0.387E+01 -.544E+00 0.366E+01 0.689E-04 -.116E-04 0.366E-04
0.581E+02 0.404E+02 -.476E+02 -.603E+02 -.422E+02 0.520E+02 0.224E+01 0.172E+01 -.450E+01 0.310E-04 0.303E-04 -.379E-04
0.463E+01 0.680E+02 0.276E+02 -.145E+01 -.719E+02 -.293E+02 -.322E+01 0.393E+01 0.169E+01 -.338E-04 0.589E-04 0.258E-05
0.668E+02 -.592E+02 0.946E+02 -.717E+02 0.633E+02 -.101E+03 0.475E+01 -.393E+01 0.586E+01 0.954E-04 -.798E-04 0.465E-04
0.115E+03 0.314E+01 -.458E+02 -.122E+03 -.535E+01 0.493E+02 0.742E+01 0.216E+01 -.345E+01 0.213E-03 0.745E-04 -.554E-04
-.387E+01 -.357E+02 0.500E+02 0.457E+01 0.365E+02 -.529E+02 -.845E+00 -.881E+00 0.300E+01 0.604E-04 0.232E-06 -.163E-04
0.688E+01 -.629E+02 -.313E+02 -.660E+01 0.655E+02 0.334E+02 -.292E+00 -.243E+01 -.195E+01 0.845E-04 0.181E-04 0.121E-04
-.173E+02 0.248E+02 -.105E+02 0.200E+02 -.262E+02 0.128E+02 -.235E+01 0.112E+01 -.190E+01 0.241E-04 -.362E-04 0.235E-06
-.525E+01 0.353E+02 0.521E+02 0.526E+01 -.372E+02 -.552E+02 -.236E+00 0.166E+01 0.275E+01 0.255E-04 -.268E-04 -.220E-04
0.283E+02 0.616E+02 -.577E+01 -.305E+02 -.641E+02 0.471E+01 0.199E+01 0.220E+01 0.107E+01 0.585E-04 -.117E-04 0.110E-04
-.174E+02 0.412E+02 -.332E+02 0.201E+02 -.426E+02 0.344E+02 -.259E+01 0.131E+01 -.123E+01 0.121E-05 0.733E-05 -.227E-04
0.865E+02 -.185E+02 -.292E+02 -.932E+02 0.206E+02 0.283E+02 0.674E+01 -.213E+01 0.990E+00 0.104E-03 -.484E-04 0.827E-04
-.204E+02 -.424E+02 -.797E+02 0.239E+02 0.465E+02 0.845E+02 -.352E+01 -.409E+01 -.479E+01 -.244E-04 -.528E-04 -.470E-04
-.608E+02 -.501E+02 0.295E+02 0.714E+02 0.545E+02 -.309E+02 -.770E+01 -.363E+01 0.867E+00 0.125E-03 0.421E-04 -.470E-04
0.315E+02 -.837E+02 -.255E+02 -.367E+02 0.903E+02 0.303E+02 0.419E+01 -.550E+01 -.391E+01 -.424E-04 0.613E-04 0.411E-04
-.256E+02 -.111E+02 -.839E+02 0.249E+02 0.113E+02 0.892E+02 0.757E+00 0.380E-01 -.521E+01 -.268E-04 0.256E-05 0.104E-04
-.978E+02 0.115E+02 -.817E+01 0.104E+03 -.128E+02 0.735E+01 -.535E+01 0.127E+01 0.488E+00 -.337E-04 0.299E-05 -.224E-04
-.327E+02 -.567E+02 0.881E+02 0.358E+02 0.628E+02 -.924E+02 -.308E+01 -.604E+01 0.449E+01 -.962E-04 -.187E-03 0.439E-04
-.291E+01 -.236E+02 -.870E+02 0.436E+01 0.251E+02 0.940E+02 -.106E+01 -.110E+01 -.575E+01 -.367E-04 -.785E-05 0.498E-05
0.328E+02 0.353E+02 -.265E+02 -.354E+02 -.413E+02 0.263E+02 0.201E+01 0.532E+01 0.133E+00 -.250E-04 0.370E-04 0.177E-04
0.549E+02 -.514E+02 -.625E+01 -.600E+02 0.558E+02 0.389E+01 0.423E+01 -.362E+01 0.199E+01 0.222E-04 -.381E-04 0.188E-04
0.132E+02 -.822E+02 0.145E+02 -.135E+02 0.872E+02 -.167E+02 0.263E+00 -.491E+01 0.215E+01 -.125E-04 -.617E-04 0.253E-04
0.592E+01 -.370E+02 -.730E+02 -.576E+01 0.376E+02 0.784E+02 -.621E-01 -.700E+00 -.534E+01 -.593E-05 -.303E-04 0.507E-04
0.628E+02 -.141E+02 0.112E+01 -.676E+02 0.117E+02 -.231E+01 0.480E+01 0.231E+01 0.115E+01 0.106E-05 -.382E-04 0.103E-04
-.281E+02 -.871E+02 0.909E+02 0.295E+02 0.933E+02 -.962E+02 -.142E+01 -.621E+01 0.533E+01 -.236E-04 -.134E-03 -.612E-05
-.384E+02 -.845E+02 -.772E+02 0.389E+02 0.896E+02 0.832E+02 -.454E+00 -.526E+01 -.624E+01 -.686E-05 -.107E-03 -.512E-04
-.454E+02 0.146E+02 0.535E+02 0.461E+02 -.148E+02 -.564E+02 -.544E+00 0.129E+00 0.297E+01 -.236E-04 -.818E-04 -.241E-04
-.723E+02 0.296E+02 -.185E+02 0.751E+02 -.309E+02 0.205E+02 -.251E+01 0.974E+00 -.175E+01 -.286E-04 -.124E-03 -.408E-04
0.353E+02 0.459E+02 0.892E+00 -.378E+02 -.472E+02 0.703E-01 0.258E+01 0.136E+01 -.891E+00 0.700E-04 0.500E-05 -.161E-04
0.503E+01 0.177E+01 0.536E+02 -.555E+01 -.164E+00 -.558E+02 0.570E+00 -.168E+01 0.245E+01 0.535E-04 -.370E-04 0.397E-04
0.331E+02 -.195E+01 -.297E+02 -.356E+02 0.415E+01 0.300E+02 0.242E+01 -.203E+01 -.308E+00 0.452E-04 -.320E-04 0.108E-05
0.161E+02 0.586E+02 -.248E+02 -.171E+02 -.612E+02 0.251E+02 0.110E+01 0.280E+01 -.313E+00 0.476E-04 0.287E-04 -.528E-04
-.267E+02 -.574E+02 -.576E+02 0.279E+02 0.650E+02 0.597E+02 -.101E+01 -.718E+01 -.188E+01 -.478E-04 -.204E-03 -.449E-04
-.784E+02 0.578E+02 -.461E+02 0.848E+02 -.623E+02 0.478E+02 -.597E+01 0.423E+01 -.163E+01 -.161E-03 0.862E-04 -.848E-04
-.704E+02 0.125E+02 0.654E+02 0.752E+02 -.111E+02 -.699E+02 -.502E+01 -.146E+01 0.471E+01 -.142E-03 0.433E-04 0.142E-03
-.345E+02 0.849E+02 -.307E+02 0.363E+02 -.902E+02 0.347E+02 -.183E+01 0.547E+01 -.408E+01 -.771E-04 0.214E-03 -.675E-04
-----------------------------------------------------------------------------------------------
0.364E+02 -.490E+02 -.298E+02 -.426E-13 -.384E-12 -.355E-13 -.364E+02 0.490E+02 0.299E+02 0.117E-02 -.456E-02 -.501E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62447 10.51591 5.04014 -0.233802 0.035407 -0.022362
8.21128 7.90108 4.33281 -0.036880 -0.063940 -0.017990
4.30698 9.09247 3.56757 -0.049121 -0.033789 -0.013783
19.53205 12.92105 7.15009 -0.626348 -0.629093 0.121140
16.83320 11.63783 7.74563 0.768093 -0.675826 -0.819827
17.70220 15.50914 7.12984 -0.080234 0.106482 -0.001841
8.20679 9.75884 4.40740 0.017615 0.006889 0.135503
5.23740 10.69443 3.83938 -0.127527 0.047577 -0.102628
10.85957 10.72067 5.55049 -0.522077 -0.763915 -0.088666
13.35830 9.38811 5.20122 -0.331298 0.003429 0.676759
11.37999 8.35750 7.42192 -0.161535 0.090323 0.193733
18.32318 11.55718 6.61820 -0.551598 0.249305 -0.001155
19.18870 14.60536 6.43856 -0.339645 -0.419481 0.248684
18.95746 8.43369 6.38099 -0.194613 -0.364404 -0.686965
16.94740 6.46787 5.33092 -0.350589 -0.366345 -0.843761
16.80521 7.36411 8.25431 0.023254 -0.505591 -0.586710
8.62449 10.37801 2.93419 0.034370 -0.027539 0.022719
9.28347 10.24903 5.55407 0.313440 0.155158 0.205122
5.97492 11.23702 2.43129 0.131874 -0.175909 0.307195
4.16570 11.89789 4.26907 0.186466 0.061151 -0.149389
17.73198 11.76517 5.07482 0.260751 -0.020293 0.014650
18.87671 10.01111 6.77561 0.055019 0.711910 0.193221
19.00912 14.33305 4.80834 0.042035 0.011170 -0.278039
20.52418 15.54204 6.62351 0.561254 0.685386 0.179088
11.82546 9.34901 6.06859 0.621779 0.702588 -0.887946
10.56166 9.17531 8.70183 -0.104521 -0.059840 -0.132945
13.60340 11.05173 4.86092 -0.964546 -1.154628 -0.427032
17.52454 7.46075 6.62185 0.267967 0.569881 1.161043
17.88234 7.72360 9.54142 -0.389309 -0.122659 -0.217756
17.95761 5.19535 4.73416 0.218512 0.002615 -0.002050
6.30137 9.94620 5.92644 -0.065223 -0.003903 0.009519
6.90151 11.52412 5.39776 -0.012297 -0.043101 -0.030754
7.88909 10.83408 2.47935 -0.077640 0.057751 -0.062462
8.05474 7.44181 5.31857 -0.014698 0.001157 0.037187
9.16516 7.52542 3.93414 0.022653 0.038641 -0.005752
7.41593 7.55702 3.65907 -0.071976 -0.113326 -0.067236
3.50992 9.21372 2.81650 0.013351 -0.036919 0.022576
3.84195 8.74808 4.50776 0.009929 0.010775 -0.072660
4.97879 8.28919 3.22164 -0.043881 0.072284 0.012434
5.41651 11.67521 1.77957 -0.195371 0.158765 -0.232586
3.32814 11.62366 4.65948 -0.253268 -0.050942 0.107247
11.25286 11.12470 4.17366 -0.148571 -0.042185 0.046085
11.01487 11.87634 6.46631 -0.010807 0.157059 0.169443
14.41734 8.85956 6.06041 0.419058 -0.354574 0.410443
13.44042 8.62667 3.94618 -0.227969 -0.251915 -0.378126
10.44445 7.32661 6.92870 -0.181112 -0.241353 0.008126
12.60773 7.75089 7.98983 0.156699 -0.053986 -0.002165
9.60306 9.49191 8.55705 0.118379 0.000984 0.084415
11.05681 9.76299 9.36681 -0.015672 0.027973 -0.023126
14.47611 11.45022 4.76942 2.855954 0.776136 -0.599405
13.07542 11.71648 5.35838 -1.010144 1.059733 0.867975
19.36269 12.92399 8.24000 0.028719 0.221838 0.096210
20.58733 12.67512 7.03782 0.357322 -0.069306 -0.331366
18.11902 12.49504 4.55216 0.029440 0.010296 0.123830
17.03596 11.84070 8.76593 0.382276 0.401454 1.307432
16.45130 10.62962 7.71574 -0.603994 -0.666483 -0.019002
16.07767 12.29694 7.38986 -0.835133 0.777436 -0.377013
17.66249 16.51373 6.68287 0.016608 0.089523 -0.038909
17.73298 15.64744 8.21998 0.094780 -0.052811 0.066231
16.74172 15.03286 6.89543 -0.004835 -0.172116 -0.050014
19.17620 15.07466 4.20568 -0.014978 0.012367 -0.011665
20.55031 16.16052 7.37478 0.017764 -0.106241 -0.208470
19.23123 8.33781 4.90697 0.082942 -0.082163 0.112228
20.09766 7.96646 7.17894 0.280792 -0.315478 0.183231
15.68663 5.81242 5.80745 0.098355 0.110600 0.070341
16.67919 7.31226 4.11557 0.052029 -0.069227 0.193126
15.69663 8.33181 8.39872 -0.124170 0.170981 0.000476
16.27982 5.96076 8.40476 0.130314 0.209078 0.003576
18.02809 8.68767 9.78522 0.123995 0.488020 0.217215
18.68969 7.16213 9.74954 0.408657 -0.272997 0.091376
18.69888 5.41136 4.06256 -0.178526 -0.037294 0.181679
18.23294 4.41354 5.33093 -0.048537 0.127450 -0.089702
-----------------------------------------------------------------------------------
total drift: 0.000994 -0.049229 0.046414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4411219999 eV
energy without entropy= -382.4785162928 energy(sigma->0) = -382.45358676
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.505 0.013 2.191
2 0.672 1.510 0.017 2.199
3 0.671 1.502 0.017 2.190
4 0.673 1.494 0.014 2.180
5 0.679 1.551 0.019 2.250
6 0.672 1.507 0.017 2.196
7 0.672 0.975 0.341 1.988
8 0.673 0.964 0.319 1.957
9 0.681 0.974 0.272 1.926
10 0.684 0.997 0.241 1.922
11 0.680 0.991 0.244 1.914
12 0.664 0.950 0.327 1.940
13 0.673 0.975 0.335 1.982
14 0.674 0.970 0.281 1.926
15 0.678 0.982 0.243 1.903
16 0.680 0.974 0.230 1.884
17 1.244 2.951 0.010 4.206
18 1.240 2.971 0.006 4.217
19 1.242 2.955 0.010 4.207
20 1.245 2.947 0.011 4.202
21 1.243 2.946 0.010 4.199
22 1.234 2.984 0.004 4.222
23 1.242 2.956 0.010 4.208
24 1.244 2.954 0.010 4.209
25 0.971 2.198 0.006 3.175
26 0.961 2.238 0.014 3.212
27 0.972 2.289 0.017 3.278
28 0.975 2.190 0.006 3.171
29 0.963 2.253 0.014 3.230
30 0.963 2.228 0.014 3.205
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 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 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.163
41 0.157 0.006 0.000 0.163
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.154
44 0.156 0.001 0.000 0.157
45 0.154 0.001 0.000 0.155
46 0.154 0.001 0.000 0.155
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.176 0.005 0.000 0.181
51 0.172 0.005 0.000 0.177
52 0.160 0.002 0.000 0.162
53 0.161 0.002 0.000 0.164
54 0.150 0.006 0.000 0.156
55 0.171 0.003 0.000 0.173
56 0.166 0.002 0.000 0.169
57 0.169 0.002 0.000 0.172
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.152
64 0.155 0.001 0.000 0.156
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.154
68 0.150 0.001 0.000 0.151
69 0.164 0.004 0.000 0.168
70 0.164 0.004 0.000 0.168
71 0.159 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.20 55.99 3.08 92.27
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 675.249
User time (sec): 610.245
System time (sec): 65.004
Elapsed time (sec): 677.701
Maximum memory used (kb): 1292396.
Average memory used (kb): N/A
Minor page faults: 366283
Major page faults: 0
Voluntary context switches: 12206