iterations/neb0_image08_iter64_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 11:24:38
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 0.226 0.525 0.346- 31 1.10 32 1.10 8 1.83 7 1.86
2 0.280 0.394 0.299- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.150 0.453 0.248- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.647 0.467- 53 1.10 52 1.11 13 1.92 12 1.96
5 0.572 0.580 0.536- 55 1.08 57 1.10 56 1.14 12 1.86
6 0.585 0.775 0.464- 59 1.10 60 1.11 58 1.11 13 1.93
7 0.279 0.487 0.304- 18 1.65 17 1.65 1 1.86 2 1.86
8 0.180 0.534 0.266- 20 1.66 19 1.67 1 1.83 3 1.87
9 0.364 0.533 0.379- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.441 0.466 0.334- 44 1.51 45 1.61 25 1.75 27 1.85
11 0.384 0.415 0.503- 46 1.47 47 1.48 26 1.72 25 1.78
12 0.612 0.579 0.441- 22 1.66 21 1.68 5 1.86 4 1.96
13 0.639 0.732 0.419- 24 1.67 23 1.68 4 1.92 6 1.93
14 0.628 0.423 0.415- 64 1.47 63 1.50 22 1.63 28 1.76
15 0.558 0.324 0.346- 65 1.50 66 1.50 30 1.73 28 1.79
16 0.555 0.368 0.540- 67 1.49 68 1.50 29 1.74 28 1.76
17 0.293 0.517 0.205- 33 0.98 7 1.65
18 0.311 0.514 0.386- 9 1.64 7 1.65
19 0.206 0.561 0.173- 40 0.97 8 1.67
20 0.145 0.594 0.295- 41 0.97 8 1.66
21 0.582 0.593 0.349- 54 0.99 12 1.68
22 0.633 0.502 0.442- 14 1.63 12 1.66
23 0.630 0.720 0.310- 61 0.96 13 1.68
24 0.679 0.789 0.429- 62 0.95 13 1.67
25 0.395 0.461 0.403- 10 1.75 9 1.75 11 1.78
26 0.358 0.457 0.589- 48 1.01 49 1.02 11 1.72
27 0.436 0.553 0.292- 50 0.99 51 1.18 10 1.85
28 0.579 0.376 0.434- 14 1.76 16 1.76 15 1.79
29 0.591 0.386 0.627- 70 1.01 69 1.01 16 1.74
30 0.592 0.261 0.306- 72 1.01 71 1.02 15 1.73
31 0.216 0.496 0.405- 1 1.10
32 0.237 0.574 0.369- 1 1.10
33 0.269 0.541 0.175- 17 0.98
34 0.275 0.371 0.365- 2 1.10
35 0.312 0.375 0.272- 2 1.10
36 0.253 0.376 0.254- 2 1.10
37 0.123 0.460 0.198- 3 1.10
38 0.134 0.437 0.310- 3 1.10
39 0.172 0.413 0.225- 3 1.10
40 0.187 0.583 0.129- 19 0.97
41 0.117 0.579 0.321- 20 0.97
42 0.371 0.553 0.284- 9 1.50
43 0.374 0.590 0.439- 9 1.49
44 0.483 0.461 0.390- 10 1.51
45 0.446 0.407 0.262- 10 1.61
46 0.353 0.361 0.479- 11 1.47
47 0.425 0.387 0.542- 11 1.48
48 0.327 0.474 0.583- 26 1.01
49 0.374 0.486 0.634- 26 1.02
50 0.462 0.578 0.314- 27 0.99
51 0.406 0.591 0.301- 27 1.18
52 0.651 0.652 0.539- 4 1.11
53 0.694 0.649 0.470- 4 1.10
54 0.593 0.623 0.302- 21 0.99
55 0.583 0.609 0.592- 5 1.08
56 0.564 0.528 0.564- 5 1.14
57 0.539 0.594 0.508- 5 1.10
58 0.583 0.825 0.435- 6 1.11
59 0.585 0.783 0.537- 6 1.10
60 0.553 0.752 0.448- 6 1.11
61 0.633 0.755 0.267- 23 0.96
62 0.680 0.814 0.482- 24 0.95
63 0.635 0.416 0.317- 14 1.50
64 0.665 0.395 0.468- 14 1.47
65 0.517 0.291 0.377- 15 1.50
66 0.549 0.367 0.265- 15 1.50
67 0.519 0.418 0.557- 16 1.49
68 0.536 0.299 0.551- 16 1.50
69 0.595 0.435 0.644- 29 1.01
70 0.619 0.359 0.642- 29 1.01
71 0.616 0.272 0.260- 30 1.02
72 0.601 0.221 0.344- 30 1.01
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)
0.226027020 0.524580280 0.345782530
0.279918830 0.393723390 0.299168330
0.149837710 0.453472140 0.247592790
0.657568630 0.647403640 0.466903420
0.572136890 0.579790560 0.536107880
0.585456560 0.774841850 0.464273650
0.278593250 0.486871330 0.304061700
0.180379710 0.533778500 0.265738250
0.363956870 0.532572630 0.378874830
0.441439560 0.466188360 0.333726950
0.383749910 0.414924440 0.502710440
0.612394190 0.578894510 0.441461610
0.638747250 0.732030230 0.419327330
0.627699420 0.422978980 0.415331070
0.558387000 0.324437450 0.345677640
0.554701970 0.368220550 0.540344550
0.293276800 0.516645940 0.205468390
0.310668800 0.514144560 0.385683330
0.205617220 0.561250430 0.173164080
0.145093240 0.593891300 0.295152940
0.582010900 0.593417880 0.349374720
0.632678680 0.501834350 0.442242410
0.629869730 0.719634570 0.310173240
0.679439900 0.788737680 0.428583480
0.394884170 0.460571820 0.403421010
0.358303720 0.456712570 0.588900830
0.435519760 0.552787760 0.292409560
0.578758710 0.376403420 0.433662110
0.591360780 0.385739200 0.626965460
0.592290980 0.261034270 0.305798550
0.216191870 0.496080310 0.405330750
0.236556510 0.574358120 0.369468490
0.269245190 0.540655060 0.175111080
0.274602880 0.370535880 0.364888170
0.311753550 0.374866540 0.272497650
0.253373060 0.376459530 0.253874700
0.123321900 0.459773370 0.197793130
0.134399580 0.436749380 0.310460420
0.171976920 0.413004510 0.224796090
0.186767990 0.582788850 0.128718580
0.117097750 0.579243980 0.321187840
0.371123000 0.553125670 0.283542400
0.374075820 0.589730330 0.439328070
0.482872790 0.461199540 0.390056440
0.445639730 0.407063490 0.261511340
0.352779630 0.360971680 0.479278580
0.425130660 0.387002870 0.542013150
0.326682760 0.473904880 0.582796220
0.374070700 0.486460430 0.634104200
0.461517180 0.578329270 0.314450110
0.405848840 0.591160750 0.301158890
0.651203780 0.651810390 0.539432410
0.694279860 0.649343480 0.469626990
0.593056450 0.623110730 0.301538270
0.583427510 0.609046700 0.592118540
0.564363970 0.527811850 0.563732120
0.539495050 0.594044320 0.507889310
0.583019570 0.825416490 0.434603870
0.585255460 0.783020850 0.536742050
0.552966540 0.751593560 0.448244160
0.632591020 0.755351480 0.267364890
0.680083150 0.813876510 0.482428240
0.634646630 0.415636510 0.316911000
0.664844340 0.395281320 0.468026580
0.516602720 0.291212830 0.377407680
0.549433290 0.366709400 0.265251140
0.518597520 0.417692670 0.557062920
0.536480390 0.298635540 0.550526220
0.594993920 0.434562080 0.643695950
0.618978570 0.358999150 0.642131570
0.616468170 0.271745270 0.260438610
0.601093510 0.221422780 0.344186110
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)
0.22602702 0.52458028 0.34578253
0.27991883 0.39372339 0.29916833
0.14983771 0.45347214 0.24759279
0.65756863 0.64740364 0.46690342
0.57213689 0.57979056 0.53610788
0.58545656 0.77484185 0.46427365
0.27859325 0.48687133 0.30406170
0.18037971 0.53377850 0.26573825
0.36395687 0.53257263 0.37887483
0.44143956 0.46618836 0.33372695
0.38374991 0.41492444 0.50271044
0.61239419 0.57889451 0.44146161
0.63874725 0.73203023 0.41932733
0.62769942 0.42297898 0.41533107
0.55838700 0.32443745 0.34567764
0.55470197 0.36822055 0.54034455
0.29327680 0.51664594 0.20546839
0.31066880 0.51414456 0.38568333
0.20561722 0.56125043 0.17316408
0.14509324 0.59389130 0.29515294
0.58201090 0.59341788 0.34937472
0.63267868 0.50183435 0.44224241
0.62986973 0.71963457 0.31017324
0.67943990 0.78873768 0.42858348
0.39488417 0.46057182 0.40342101
0.35830372 0.45671257 0.58890083
0.43551976 0.55278776 0.29240956
0.57875871 0.37640342 0.43366211
0.59136078 0.38573920 0.62696546
0.59229098 0.26103427 0.30579855
0.21619187 0.49608031 0.40533075
0.23655651 0.57435812 0.36946849
0.26924519 0.54065506 0.17511108
0.27460288 0.37053588 0.36488817
0.31175355 0.37486654 0.27249765
0.25337306 0.37645953 0.25387470
0.12332190 0.45977337 0.19779313
0.13439958 0.43674938 0.31046042
0.17197692 0.41300451 0.22479609
0.18676799 0.58278885 0.12871858
0.11709775 0.57924398 0.32118784
0.37112300 0.55312567 0.28354240
0.37407582 0.58973033 0.43932807
0.48287279 0.46119954 0.39005644
0.44563973 0.40706349 0.26151134
0.35277963 0.36097168 0.47927858
0.42513066 0.38700287 0.54201315
0.32668276 0.47390488 0.58279622
0.37407070 0.48646043 0.63410420
0.46151718 0.57832927 0.31445011
0.40584884 0.59116075 0.30115889
0.65120378 0.65181039 0.53943241
0.69427986 0.64934348 0.46962699
0.59305645 0.62311073 0.30153827
0.58342751 0.60904670 0.59211854
0.56436397 0.52781185 0.56373212
0.53949505 0.59404432 0.50788931
0.58301957 0.82541649 0.43460387
0.58525546 0.78302085 0.53674205
0.55296654 0.75159356 0.44824416
0.63259102 0.75535148 0.26736489
0.68008315 0.81387651 0.48242824
0.63464663 0.41563651 0.31691100
0.66484434 0.39528132 0.46802658
0.51660272 0.29121283 0.37740768
0.54943329 0.36670940 0.26525114
0.51859752 0.41769267 0.55706292
0.53648039 0.29863554 0.55052622
0.59499392 0.43456208 0.64369595
0.61897857 0.35899915 0.64213157
0.61646817 0.27174527 0.26043861
0.60109351 0.22142278 0.34418611
position of ions in cartesian coordinates (Angst):
6.78081060 10.49160560 5.18673795
8.39756490 7.87446780 4.48752495
4.49513130 9.06944280 3.71389185
19.72705890 12.94807280 7.00355130
17.16410670 11.59581120 8.04161820
17.56369680 15.49683700 6.96410475
8.35779750 9.73742660 4.56092550
5.41139130 10.67557000 3.98607375
10.91870610 10.65145260 5.68312245
13.24318680 9.32376720 5.00590425
11.51249730 8.29848880 7.54065660
18.37182570 11.57789020 6.62192415
19.16241750 14.64060460 6.28990995
18.83098260 8.45957960 6.22996605
16.75161000 6.48874900 5.18516460
16.64105910 7.36441100 8.10516825
8.79830400 10.33291880 3.08202585
9.32006400 10.28289120 5.78524995
6.16851660 11.22500860 2.59746120
4.35279720 11.87782600 4.42729410
17.46032700 11.86835760 5.24062080
18.98036040 10.03668700 6.63363615
18.89609190 14.39269140 4.65259860
20.38319700 15.77475360 6.42875220
11.84652510 9.21143640 6.05131515
10.74911160 9.13425140 8.83351245
13.06559280 11.05575520 4.38614340
17.36276130 7.52806840 6.50493165
17.74082340 7.71478400 9.40448190
17.76872940 5.22068540 4.58697825
6.48575610 9.92160620 6.07996125
7.09669530 11.48716240 5.54202735
8.07735570 10.81310120 2.62666620
8.23808640 7.41071760 5.47332255
9.35260650 7.49733080 4.08746475
7.60119180 7.52919060 3.80812050
3.69965700 9.19546740 2.96689695
4.03198740 8.73498760 4.65690630
5.15930760 8.26009020 3.37194135
5.60303970 11.65577700 1.93077870
3.51293250 11.58487960 4.81781760
11.13369000 11.06251340 4.25313600
11.22227460 11.79460660 6.58992105
14.48618370 9.22399080 5.85084660
13.36919190 8.14126980 3.92267010
10.58338890 7.21943360 7.18917870
12.75391980 7.74005740 8.13019725
9.80048280 9.47809760 8.74194330
11.22212100 9.72920860 9.51156300
13.84551540 11.56658540 4.71675165
12.17546520 11.82321500 4.51738335
19.53611340 13.03620780 8.09148615
20.82839580 12.98686960 7.04440485
17.79169350 12.46221460 4.52307405
17.50282530 12.18093400 8.88177810
16.93091910 10.55623700 8.45598180
16.18485150 11.88088640 7.61833965
17.49058710 16.50832980 6.51905805
17.55766380 15.66041700 8.05113075
16.58899620 15.03187120 6.72366240
18.97773060 15.10702960 4.01047335
20.40249450 16.27753020 7.23642360
19.03939890 8.31273020 4.75366500
19.94533020 7.90562640 7.02039870
15.49808160 5.82425660 5.66111520
16.48299870 7.33418800 3.97876710
15.55792560 8.35385340 8.35594380
16.09441170 5.97271080 8.25789330
17.84981760 8.69124160 9.65543925
18.56935710 7.17998300 9.63197355
18.49404510 5.43490540 3.90657915
18.03280530 4.42845560 5.16279165
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1424 (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) : 0.1443098E+04 (-0.4416715E+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 = 15125.62975928
-Hartree energ DENC = -20653.29376480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72509719
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04332733
eigenvalues EBANDS = -1098.76959480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.09812172 eV
energy without entropy = 1443.14144906 energy(sigma->0) = 1443.11256417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1212768E+04 (-0.1136827E+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 = 15125.62975928
-Hartree energ DENC = -20653.29376480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72509719
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01506869
eigenvalues EBANDS = -2311.59611721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.32999534 eV
energy without entropy = 230.31492665 energy(sigma->0) = 230.32497244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5907872E+03 (-0.5870052E+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 = 15125.62975928
-Hartree energ DENC = -20653.29376480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72509719
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01304974
eigenvalues EBANDS = -2902.38131847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.45722488 eV
energy without entropy = -360.47027462 energy(sigma->0) = -360.46157479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6855268E+02 (-0.6824738E+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 = 15125.62975928
-Hartree energ DENC = -20653.29376480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72509719
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01175197
eigenvalues EBANDS = -2970.93269718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.00990135 eV
energy without entropy = -429.02165332 energy(sigma->0) = -429.01381867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1573446E+01 (-0.1570791E+01)
number of electron 183.9999982 magnetization
augmentation part 8.2612367 magnetization
Broyden mixing:
rms(total) = 0.42228E+01 rms(broyden)= 0.42203E+01
rms(prec ) = 0.43833E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -20653.29376480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72509719
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01174739
eigenvalues EBANDS = -2972.50613827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.58334703 eV
energy without entropy = -430.59509442 energy(sigma->0) = -430.58726283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4535448E+02 (-0.1497986E+02)
number of electron 183.9999988 magnetization
augmentation part 6.3345210 magnetization
Broyden mixing:
rms(total) = 0.20628E+01 rms(broyden)= 0.20620E+01
rms(prec ) = 0.21002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21078.54415309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83005884
PAW double counting = 10002.38325443 -9856.77716640
entropy T*S EENTRO = 0.03237962
eigenvalues EBANDS = -2522.02470043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22886216 eV
energy without entropy = -385.26124178 energy(sigma->0) = -385.23965537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3323874E+01 (-0.1221438E+01)
number of electron 183.9999988 magnetization
augmentation part 6.0635840 magnetization
Broyden mixing:
rms(total) = 0.10332E+01 rms(broyden)= 0.10329E+01
rms(prec ) = 0.10588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21213.14127193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.55807604
PAW double counting = 14682.93837120 -14537.94902167
entropy T*S EENTRO = 0.03536015
eigenvalues EBANDS = -2391.21796694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90498828 eV
energy without entropy = -381.94034843 energy(sigma->0) = -381.91677500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1445211E+01 (-0.2064468E+00)
number of electron 183.9999989 magnetization
augmentation part 6.1474124 magnetization
Broyden mixing:
rms(total) = 0.42647E+00 rms(broyden)= 0.42642E+00
rms(prec ) = 0.44494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.2538 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21288.77673830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.53665917
PAW double counting = 16826.64451612 -16681.86146794
entropy T*S EENTRO = 0.03114749
eigenvalues EBANDS = -2317.90535863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.45977720 eV
energy without entropy = -380.49092469 energy(sigma->0) = -380.47015970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5618943E+00 (-0.6287855E-01)
number of electron 183.9999989 magnetization
augmentation part 6.1217323 magnetization
Broyden mixing:
rms(total) = 0.10391E+00 rms(broyden)= 0.10382E+00
rms(prec ) = 0.12360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
2.2617 1.0391 1.0391 1.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21371.51477235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.62571863
PAW double counting = 18411.14997841 -18266.64912197
entropy T*S EENTRO = 0.05276421
eigenvalues EBANDS = -2238.43391467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.89788286 eV
energy without entropy = -379.95064707 energy(sigma->0) = -379.91547093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5210683E-01 (-0.1540026E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1075523 magnetization
Broyden mixing:
rms(total) = 0.12846E+00 rms(broyden)= 0.12820E+00
rms(prec ) = 0.14647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.2887 1.2322 0.9787 0.9787 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21394.98043480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.24662131
PAW double counting = 18473.94625383 -18329.39812336
entropy T*S EENTRO = 0.05397798
eigenvalues EBANDS = -2215.58553586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.84577603 eV
energy without entropy = -379.89975401 energy(sigma->0) = -379.86376869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2342474E-01 (-0.6539943E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1082729 magnetization
Broyden mixing:
rms(total) = 0.71554E-01 rms(broyden)= 0.71154E-01
rms(prec ) = 0.87631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
2.0651 1.9658 1.0907 1.0907 0.8234 0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21399.49100945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32837983
PAW double counting = 18488.37271923 -18343.81361151
entropy T*S EENTRO = 0.05692176
eigenvalues EBANDS = -2211.14721603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.82235129 eV
energy without entropy = -379.87927305 energy(sigma->0) = -379.84132521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2905495E-01 (-0.2775107E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1087729 magnetization
Broyden mixing:
rms(total) = 0.46147E-01 rms(broyden)= 0.46007E-01
rms(prec ) = 0.60430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.3972 2.3972 1.0871 1.0871 0.8445 0.8445 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21419.33033172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65126012
PAW double counting = 18469.46943037 -18324.83475430
entropy T*S EENTRO = 0.05022488
eigenvalues EBANDS = -2191.67059056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.79329634 eV
energy without entropy = -379.84352122 energy(sigma->0) = -379.81003796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1019294E-01 (-0.2199689E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1070675 magnetization
Broyden mixing:
rms(total) = 0.50936E-01 rms(broyden)= 0.50837E-01
rms(prec ) = 0.60954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.5089 2.5089 1.0865 1.0865 0.9093 0.9093 0.3307 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21436.56258033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93654893
PAW double counting = 18457.43805396 -18312.76516820
entropy T*S EENTRO = 0.05121947
eigenvalues EBANDS = -2174.75264209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.78310339 eV
energy without entropy = -379.83432286 energy(sigma->0) = -379.80017655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3828424E-02 (-0.1207138E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1055514 magnetization
Broyden mixing:
rms(total) = 0.19945E-01 rms(broyden)= 0.19782E-01
rms(prec ) = 0.29839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
2.6744 2.6744 1.1263 1.1263 0.9333 0.9333 0.8785 0.3222 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21444.04119412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04964519
PAW double counting = 18454.01250564 -18309.33039772
entropy T*S EENTRO = 0.05206959
eigenvalues EBANDS = -2167.39336844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.77927497 eV
energy without entropy = -379.83134456 energy(sigma->0) = -379.79663150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6416055E-02 (-0.5942873E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1048141 magnetization
Broyden mixing:
rms(total) = 0.22069E-01 rms(broyden)= 0.22014E-01
rms(prec ) = 0.28796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
3.3393 2.5333 1.3331 1.3331 1.0348 1.0348 0.8769 0.6197 0.3882 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21455.50033067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17116156
PAW double counting = 18431.31736060 -18286.62152334
entropy T*S EENTRO = 0.05001967
eigenvalues EBANDS = -2156.07384372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.78569102 eV
energy without entropy = -379.83571069 energy(sigma->0) = -379.80236425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8438813E-02 (-0.4635501E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1027227 magnetization
Broyden mixing:
rms(total) = 0.11422E-01 rms(broyden)= 0.11366E-01
rms(prec ) = 0.15666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
3.6153 2.5083 1.4832 1.4832 1.0845 1.0845 0.9947 0.7389 0.7389 0.3788
0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21467.09113866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28638716
PAW double counting = 18415.33035143 -18270.62832422
entropy T*S EENTRO = 0.05127554
eigenvalues EBANDS = -2144.61414597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.79412984 eV
energy without entropy = -379.84540538 energy(sigma->0) = -379.81122169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9954560E-02 (-0.2768520E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1029071 magnetization
Broyden mixing:
rms(total) = 0.82806E-02 rms(broyden)= 0.82573E-02
rms(prec ) = 0.11216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
4.6086 2.4832 2.2686 1.2029 1.2029 1.1275 1.1275 0.8621 0.7182 0.7182
0.3275 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21473.50083592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32216850
PAW double counting = 18410.63100530 -18265.92667769
entropy T*S EENTRO = 0.05090652
eigenvalues EBANDS = -2138.25211598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.80408440 eV
energy without entropy = -379.85499092 energy(sigma->0) = -379.82105324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9101996E-02 (-0.1429386E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1030462 magnetization
Broyden mixing:
rms(total) = 0.60638E-02 rms(broyden)= 0.60574E-02
rms(prec ) = 0.75852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
5.2310 2.4925 2.4925 1.1433 1.1433 1.0445 1.0445 1.0621 0.8168 0.8168
0.7573 0.3275 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21479.56100398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35061710
PAW double counting = 18406.45878675 -18261.75254949
entropy T*S EENTRO = 0.04986041
eigenvalues EBANDS = -2132.23036206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.81318639 eV
energy without entropy = -379.86304681 energy(sigma->0) = -379.82980653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4177111E-02 (-0.5232442E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1028397 magnetization
Broyden mixing:
rms(total) = 0.47580E-02 rms(broyden)= 0.47492E-02
rms(prec ) = 0.58431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
5.3821 2.7061 2.4533 1.2730 1.2730 1.1068 1.0429 1.0429 0.8964 0.8964
0.3276 0.3794 0.6171 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21481.27541227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35792453
PAW double counting = 18407.89934438 -18263.19331924
entropy T*S EENTRO = 0.04909020
eigenvalues EBANDS = -2130.52645599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.81736350 eV
energy without entropy = -379.86645370 energy(sigma->0) = -379.83372690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4963080E-02 (-0.2081835E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1026502 magnetization
Broyden mixing:
rms(total) = 0.33600E-02 rms(broyden)= 0.33580E-02
rms(prec ) = 0.43229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
6.3255 3.1840 2.4244 1.6616 1.2240 1.2240 1.0692 1.0692 0.9479 0.9479
0.7391 0.7391 0.6985 0.3275 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21482.18691912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35341016
PAW double counting = 18412.89146369 -18268.18593459
entropy T*S EENTRO = 0.04884730
eigenvalues EBANDS = -2129.61465890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.82232658 eV
energy without entropy = -379.87117388 energy(sigma->0) = -379.83860902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5978875E-02 (-0.3285394E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1026691 magnetization
Broyden mixing:
rms(total) = 0.23967E-02 rms(broyden)= 0.23908E-02
rms(prec ) = 0.29768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
6.8877 3.4042 2.2313 2.2313 1.1418 1.1418 1.1100 1.1100 1.0033 1.0033
0.8303 0.8303 0.6910 0.6910 0.3276 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21483.51379312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34664541
PAW double counting = 18417.92101732 -18273.21418837
entropy T*S EENTRO = 0.04790059
eigenvalues EBANDS = -2128.28735217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.82830546 eV
energy without entropy = -379.87620605 energy(sigma->0) = -379.84427232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2338628E-02 (-0.2345085E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1028430 magnetization
Broyden mixing:
rms(total) = 0.20879E-02 rms(broyden)= 0.20835E-02
rms(prec ) = 0.25079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
7.2595 3.7420 2.3121 2.3121 1.4155 1.4155 1.0103 1.0103 1.0711 1.0711
0.8290 0.8290 0.8032 0.7192 0.7192 0.3275 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21483.85034584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34135845
PAW double counting = 18417.40830196 -18272.70042243
entropy T*S EENTRO = 0.04723903
eigenvalues EBANDS = -2127.94824014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83064409 eV
energy without entropy = -379.87788312 energy(sigma->0) = -379.84639043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1611800E-02 (-0.5488190E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1026688 magnetization
Broyden mixing:
rms(total) = 0.12032E-02 rms(broyden)= 0.12009E-02
rms(prec ) = 0.15639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
8.1436 4.4420 2.5743 2.5743 1.6745 1.2883 1.0066 1.0066 1.0418 1.0418
1.0144 0.9436 0.8856 0.8856 0.7152 0.7152 0.3275 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.06648813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34017026
PAW double counting = 18417.96194506 -18273.25454393
entropy T*S EENTRO = 0.04693167
eigenvalues EBANDS = -2127.73173569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83225589 eV
energy without entropy = -379.87918756 energy(sigma->0) = -379.84789978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1235798E-02 (-0.7282752E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1026880 magnetization
Broyden mixing:
rms(total) = 0.81627E-03 rms(broyden)= 0.81310E-03
rms(prec ) = 0.10566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
8.7564 5.3669 2.7191 2.4739 2.0122 1.2541 1.2541 0.9555 0.9555 1.0812
1.0812 0.9455 0.9455 0.3275 0.3795 0.7645 0.7645 0.7072 0.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.27607208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33842113
PAW double counting = 18417.14396036 -18272.43658009
entropy T*S EENTRO = 0.04648758
eigenvalues EBANDS = -2127.52117347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83349169 eV
energy without entropy = -379.87997927 energy(sigma->0) = -379.84898755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4367027E-03 (-0.5914671E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1027433 magnetization
Broyden mixing:
rms(total) = 0.69958E-03 rms(broyden)= 0.69772E-03
rms(prec ) = 0.85341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
8.8577 5.4610 2.9034 2.5070 1.7939 1.6076 0.9816 0.9816 1.1422 1.1422
0.3275 0.3795 1.0740 0.9595 0.9595 0.7854 0.7138 0.7138 0.8245 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.34378987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33805984
PAW double counting = 18416.80010764 -18272.09300005
entropy T*S EENTRO = 0.04620632
eigenvalues EBANDS = -2127.45297715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83392839 eV
energy without entropy = -379.88013471 energy(sigma->0) = -379.84933050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1352996E-03 (-0.1507947E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1027573 magnetization
Broyden mixing:
rms(total) = 0.95606E-03 rms(broyden)= 0.95560E-03
rms(prec ) = 0.10221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6764
8.8076 5.4616 2.8668 2.5184 1.9353 1.4398 1.1753 1.1753 0.9837 0.9837
1.0881 0.9498 0.9498 0.8770 0.8770 0.7596 0.7138 0.7138 0.3795 0.3275
0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.35362039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33801996
PAW double counting = 18416.35970356 -18271.65244702
entropy T*S EENTRO = 0.04611320
eigenvalues EBANDS = -2127.44329787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83406369 eV
energy without entropy = -379.88017689 energy(sigma->0) = -379.84943475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2175916E-04 (-0.1203394E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1027576 magnetization
Broyden mixing:
rms(total) = 0.88864E-03 rms(broyden)= 0.88862E-03
rms(prec ) = 0.95568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
8.8147 5.4848 3.0229 2.4265 2.1147 1.5948 1.2850 1.2850 1.1426 1.1426
0.9614 0.9614 1.0602 0.3275 0.3795 0.8642 0.8642 0.7843 0.7096 0.7096
0.7440 0.7440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.35481363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33806901
PAW double counting = 18416.41299026 -18271.70577790
entropy T*S EENTRO = 0.04612385
eigenvalues EBANDS = -2127.44214191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83408545 eV
energy without entropy = -379.88020930 energy(sigma->0) = -379.84946006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1094406E-03 (-0.2780310E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1027653 magnetization
Broyden mixing:
rms(total) = 0.45401E-03 rms(broyden)= 0.45378E-03
rms(prec ) = 0.51895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7501
9.2259 6.0888 3.3145 2.5154 2.5154 1.5162 1.5162 1.2256 0.9701 0.9701
1.1171 1.1171 1.0256 1.0256 0.8867 0.8867 0.3275 0.3795 0.7503 0.7503
0.7698 0.6786 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.36693801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33837384
PAW double counting = 18416.50394516 -18271.79673681
entropy T*S EENTRO = 0.04606351
eigenvalues EBANDS = -2127.43036746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83419489 eV
energy without entropy = -379.88025840 energy(sigma->0) = -379.84954939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7863902E-04 (-0.4469467E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1027499 magnetization
Broyden mixing:
rms(total) = 0.42716E-03 rms(broyden)= 0.42640E-03
rms(prec ) = 0.46991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
9.4972 6.4164 3.6292 2.5036 2.5036 1.6028 1.6028 1.2330 1.2330 0.9957
0.9957 1.1844 1.1196 1.1196 0.3275 0.3795 0.8906 0.8906 0.8147 0.8147
0.7089 0.7089 0.7256 0.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.39162124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33862295
PAW double counting = 18416.69607882 -18271.98901146
entropy T*S EENTRO = 0.04594638
eigenvalues EBANDS = -2127.40575386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83427353 eV
energy without entropy = -379.88021991 energy(sigma->0) = -379.84958899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2819881E-04 (-0.6450171E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1027431 magnetization
Broyden mixing:
rms(total) = 0.16187E-03 rms(broyden)= 0.16107E-03
rms(prec ) = 0.19158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7574
9.5687 6.5892 3.7679 2.5274 2.5274 1.5905 1.5905 1.1884 1.1884 0.9813
0.9813 1.1552 1.1552 1.1603 0.9988 0.9988 0.3275 0.3795 0.7774 0.7774
0.7830 0.7830 0.7463 0.6959 0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.40478550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33878232
PAW double counting = 18416.66132284 -18271.95426348
entropy T*S EENTRO = 0.04587965
eigenvalues EBANDS = -2127.39270244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83430173 eV
energy without entropy = -379.88018138 energy(sigma->0) = -379.84959494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1055696E-04 (-0.1802575E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1027402 magnetization
Broyden mixing:
rms(total) = 0.12627E-03 rms(broyden)= 0.12604E-03
rms(prec ) = 0.15322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7426
9.6681 6.7309 3.9101 2.5147 2.5147 1.2397 1.2397 1.5419 1.5419 1.4842
0.9740 0.9740 1.1044 1.1044 0.9954 0.9954 0.3275 0.3795 0.8295 0.8295
0.7226 0.7226 0.7505 0.7505 0.7310 0.7310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.40364904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33870794
PAW double counting = 18416.70616303 -18271.99906047
entropy T*S EENTRO = 0.04586925
eigenvalues EBANDS = -2127.39380788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83431228 eV
energy without entropy = -379.88018154 energy(sigma->0) = -379.84960203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1092683E-04 (-0.4892338E-07)
number of electron 183.9999989 magnetization
augmentation part 6.1027482 magnetization
Broyden mixing:
rms(total) = 0.93592E-04 rms(broyden)= 0.93541E-04
rms(prec ) = 0.11556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7999
9.7661 7.1444 4.3815 2.5652 2.5652 2.0361 2.0361 1.3145 1.3145 0.9799
0.9799 1.1365 1.1365 1.2031 1.2031 0.3275 0.3795 0.9518 0.9518 0.9791
0.7670 0.7670 0.7623 0.7028 0.7028 0.7714 0.7714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.40276113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33858180
PAW double counting = 18416.69764046 -18271.99048116
entropy T*S EENTRO = 0.04586036
eigenvalues EBANDS = -2127.39462843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83432321 eV
energy without entropy = -379.88018357 energy(sigma->0) = -379.84961000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2105642E-04 (-0.7958349E-07)
number of electron 183.9999989 magnetization
augmentation part 6.1027533 magnetization
Broyden mixing:
rms(total) = 0.77904E-04 rms(broyden)= 0.77783E-04
rms(prec ) = 0.86744E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8233
10.1286 7.3730 4.6949 2.6595 2.6595 2.1524 2.1524 1.2132 1.2132 1.4123
1.4123 0.9709 0.9709 1.0270 1.0270 1.0523 1.0523 0.3275 0.3795 0.9442
0.9442 0.7705 0.7705 0.7728 0.7041 0.7041 0.7813 0.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.40001572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33857625
PAW double counting = 18416.74966963 -18272.04246950
entropy T*S EENTRO = 0.04584411
eigenvalues EBANDS = -2127.39741392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83434427 eV
energy without entropy = -379.88018838 energy(sigma->0) = -379.84962564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6045997E-05 (-0.4042693E-07)
number of electron 183.9999989 magnetization
augmentation part 6.1027533 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15125.62975928
-Hartree energ DENC = -21484.40119879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33859255
PAW double counting = 18416.77302565 -18272.06583392
entropy T*S EENTRO = 0.04583152
eigenvalues EBANDS = -2127.39623220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83435031 eV
energy without entropy = -379.88018183 energy(sigma->0) = -379.84962748
--------------------------------------------------------------------------------------------------------
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 -57.3582 2 -57.4630 3 -57.9174 4 -57.9142 5 -57.5884
6 -57.8210 7 -92.9733 8 -93.3420 9 -93.0968 10 -93.5003
11 -92.9484 12 -93.5508 13 -93.6669 14 -93.0973 15 -92.8830
16 -92.8391 17 -79.4550 18 -79.6007 19 -80.4057 20 -80.1765
21 -79.8379 22 -79.8514 23 -80.2598 24 -80.2180 25 -72.1296
26 -72.3678 27 -72.2487 28 -71.9537 29 -72.1625 30 -72.2455
31 -41.6402 32 -41.4952 33 -43.5203 34 -41.2267 35 -41.2020
36 -41.3029 37 -41.7400 38 -41.7661 39 -41.7016 40 -44.6794
41 -44.6034 42 -40.1711 43 -40.0542 44 -40.0143 45 -39.7560
46 -39.8705 47 -40.0240 48 -43.0510 49 -43.0375 50 -43.0370
51 -42.4535 52 -41.7928 53 -41.8131 54 -43.7986 55 -41.6721
56 -41.0829 57 -41.3071 58 -41.4970 59 -41.5446 60 -41.4119
61 -44.7136 62 -44.8989 63 -39.7886 64 -39.7088 65 -39.9188
66 -39.7346 67 -39.7801 68 -39.8354 69 -42.9382 70 -42.9513
71 -42.9518 72 -43.0040
E-fermi : -5.1406 XC(G=0): -1.0229 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9637 2.00000
2 -24.9086 2.00000
3 -24.4374 2.00000
4 -24.4147 2.00000
5 -24.2132 2.00000
6 -24.1211 2.00000
7 -23.7448 2.00000
8 -23.6214 2.00000
9 -20.6145 2.00000
10 -20.4228 2.00000
11 -20.3542 2.00000
12 -20.2814 2.00000
13 -19.4690 2.00000
14 -19.4258 2.00000
15 -17.2103 2.00000
16 -17.1210 2.00000
17 -16.6821 2.00000
18 -16.6527 2.00000
19 -16.3069 2.00000
20 -16.2850 2.00000
21 -13.6707 2.00000
22 -13.5557 2.00000
23 -13.4623 2.00000
24 -13.2882 2.00000
25 -13.0379 2.00000
26 -12.7040 2.00000
27 -12.5175 2.00000
28 -12.5089 2.00000
29 -12.4093 2.00000
30 -12.3124 2.00000
31 -11.9044 2.00000
32 -11.6854 2.00000
33 -11.4838 2.00000
34 -11.4148 2.00000
35 -11.3368 2.00000
36 -11.3019 2.00000
37 -10.5709 2.00000
38 -10.2511 2.00000
39 -10.2304 2.00000
40 -10.1687 2.00000
41 -9.9280 2.00000
42 -9.8865 2.00000
43 -9.7578 2.00000
44 -9.5875 2.00000
45 -9.5683 2.00000
46 -9.5553 2.00000
47 -9.4454 2.00000
48 -9.4139 2.00000
49 -9.2785 2.00000
50 -9.1924 2.00000
51 -9.1786 2.00000
52 -9.0963 2.00000
53 -9.0573 2.00000
54 -8.9837 2.00000
55 -8.9205 2.00000
56 -8.8871 2.00000
57 -8.7062 2.00000
58 -8.6765 2.00000
59 -8.6227 2.00000
60 -8.5716 2.00000
61 -8.4497 2.00000
62 -8.3689 2.00000
63 -8.2720 2.00000
64 -8.2202 2.00000
65 -8.1395 2.00000
66 -8.0141 2.00000
67 -8.0030 2.00000
68 -7.8447 2.00000
69 -7.7689 2.00000
70 -7.7338 2.00000
71 -7.6051 2.00000
72 -7.5640 2.00000
73 -7.4073 2.00000
74 -7.3748 2.00000
75 -7.3531 2.00000
76 -7.2015 2.00000
77 -7.0900 2.00000
78 -7.0341 2.00000
79 -6.9756 2.00000
80 -6.7550 2.00000
81 -6.6867 2.00000
82 -6.5811 2.00000
83 -6.4710 2.00000
84 -6.2380 2.00000
85 -6.1148 2.00000
86 -5.9514 2.00000
87 -5.9012 2.00000
88 -5.7823 2.00006
89 -5.4818 2.03661
90 -5.3396 2.04915
91 -5.3134 2.00915
92 -5.2766 1.90504
93 -0.8970 -0.00000
94 -0.7608 -0.00000
95 -0.7211 -0.00000
96 -0.4375 -0.00000
97 -0.2964 -0.00000
98 -0.1491 -0.00000
99 -0.1049 -0.00000
100 -0.0329 -0.00000
101 0.0464 -0.00000
102 0.1233 -0.00000
103 0.1862 0.00000
104 0.2791 0.00000
105 0.3294 0.00000
106 0.4031 0.00000
107 0.4261 0.00000
108 0.4571 0.00000
109 0.4742 0.00000
110 0.5474 0.00000
111 0.5866 0.00000
112 0.6507 0.00000
113 0.6756 0.00000
114 0.7067 0.00000
115 0.7287 0.00000
116 0.7352 0.00000
117 0.7981 0.00000
118 0.8072 0.00000
119 0.8138 0.00000
120 0.8656 0.00000
121 0.8839 0.00000
122 0.9019 0.00000
123 0.9429 0.00000
124 0.9616 0.00000
125 0.9927 0.00000
126 1.0489 0.00000
127 1.0691 0.00000
128 1.1049 0.00000
129 1.1249 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
10.168 13.521 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.521 17.978 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.303 0.002 -0.003 8.419 -0.003 0.006
0.003 0.004 0.002 -4.301 0.001 -0.003 8.416 -0.001
-0.000 -0.001 -0.003 0.001 -4.296 0.006 -0.001 8.406
-0.003 -0.004 8.419 -0.003 0.006 -18.606 0.005 -0.011
-0.010 -0.013 -0.003 8.416 -0.001 0.005 -18.600 0.002
0.001 0.002 0.006 -0.001 8.406 -0.011 0.002 -18.581
total augmentation occupancy for first ion, spin component: 1
7.482 -3.206 0.079 0.174 0.009 0.012 0.028 0.002
-3.206 1.401 -0.058 -0.141 0.004 -0.006 -0.016 -0.001
0.079 -0.058 1.596 -0.007 -0.009 0.139 -0.004 0.006
0.174 -0.141 -0.007 1.606 0.021 -0.004 0.136 0.001
0.009 0.004 -0.009 0.021 1.656 0.006 0.001 0.128
0.012 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.136 0.001 -0.001 0.012 -0.000
0.002 -0.001 0.006 0.001 0.128 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 4392.18913 4575.42175 6158.00660 490.54544 -588.28007 1139.66395
Hartree 6372.39899 6730.40160 8381.59199 461.77541 -492.66585 1075.61230
E(xc) -722.23581 -722.98652 -722.78496 0.15468 -0.46985 -0.05227
Local -12742.69075-13301.23389-16511.94482 -952.63838 1055.51824 -2204.93493
n-local -65.65496 -61.69152 -64.30194 -2.17373 1.49276 1.72534
augment 10.78652 10.66652 9.39329 -0.01503 1.47873 -0.73586
Kinetic 2739.18595 2735.34116 2721.14731 4.99941 24.37871 -12.83881
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2581948 -21.3181385 -16.1297849 2.6477934 1.4526743 -1.5602813
in kB -0.5800229 -3.7950487 -2.8714195 0.4713594 0.2586047 -0.2777608
external PRESSURE = -2.4154970 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
-----------------------------------------------------------------------------------------------
0.123E+03 -.316E+02 -.105E+03 -.122E+03 0.306E+02 0.102E+03 -.603E+00 0.973E+00 0.306E+01 0.133E-04 0.619E-05 0.649E-04
0.676E+02 0.191E+03 0.272E+02 -.672E+02 -.188E+03 -.268E+02 -.520E+00 -.294E+01 -.448E+00 0.333E-04 0.405E-04 0.849E-04
0.164E+03 0.114E+03 0.290E+02 -.162E+03 -.112E+03 -.288E+02 -.191E+01 -.257E+01 -.166E+00 -.246E-04 0.344E-04 0.229E-04
-.177E+03 -.125E+02 -.526E+02 0.176E+03 0.108E+02 0.487E+02 0.163E+00 0.242E+01 0.423E+01 0.185E-04 -.182E-04 -.639E-04
0.317E+02 -.539E+02 -.145E+03 -.299E+02 0.532E+02 0.143E+03 -.270E+01 -.978E+00 0.209E+01 -.204E-04 0.373E-04 -.630E-04
0.559E+02 -.134E+03 -.571E+02 -.534E+02 0.131E+03 0.557E+02 -.247E+01 0.225E+01 0.134E+01 0.351E-04 -.104E-03 -.393E-04
0.944E+02 0.682E+02 0.143E+02 -.972E+02 -.692E+02 -.138E+02 0.263E+01 0.876E+00 -.290E+00 0.397E-04 0.980E-05 0.100E-03
0.133E+03 0.213E+02 -.122E+02 -.133E+03 -.242E+02 0.151E+02 -.718E+00 0.285E+01 -.286E+01 -.462E-04 0.263E-04 0.418E-04
-.148E+02 -.147E+03 -.240E+02 0.132E+02 0.149E+03 0.213E+02 0.826E+00 -.200E+01 0.273E+01 0.115E-03 -.696E-04 0.196E-04
-.834E+02 0.884E+02 0.950E+02 0.848E+02 -.899E+02 -.906E+02 -.157E+01 0.190E+01 -.485E+01 -.213E-03 0.127E-03 0.113E-03
0.376E+01 0.155E+03 -.892E+02 -.456E+01 -.158E+03 0.918E+02 0.894E+00 0.371E+01 -.286E+01 -.278E-04 0.214E-04 -.677E-04
-.971E+02 -.540E+02 -.380E+02 0.942E+02 0.540E+02 0.415E+02 0.358E+01 -.771E-01 -.366E+01 0.160E-04 0.993E-04 -.221E-04
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-.181E+03 0.111E+03 0.617E+02 0.185E+03 -.113E+03 -.634E+02 -.390E+01 0.216E+01 0.134E+01 0.112E-03 0.511E-05 -.431E-04
0.423E+02 0.968E+02 0.840E+02 -.444E+02 -.976E+02 -.870E+02 0.235E+01 0.114E+01 0.283E+01 -.113E-03 0.136E-03 0.744E-04
0.621E+02 0.117E+03 -.949E+02 -.634E+02 -.117E+03 0.970E+02 0.184E+01 -.314E+00 -.181E+01 -.309E-04 -.453E-05 0.311E-04
-.606E+02 -.449E+02 0.277E+03 0.960E+02 0.376E+02 -.288E+03 -.354E+02 0.730E+01 0.112E+02 -.613E-05 0.900E-05 0.708E-04
0.119E+03 -.912E+02 -.174E+03 -.132E+03 0.950E+02 0.197E+03 0.134E+02 -.395E+01 -.225E+02 0.140E-03 -.206E-04 -.257E-04
0.796E+02 -.125E+03 0.245E+03 -.452E+02 0.118E+03 -.243E+03 -.345E+02 0.672E+01 -.289E+01 -.553E-04 0.132E-05 -.703E-05
0.252E+03 -.232E+03 -.546E+02 -.237E+03 0.266E+03 0.474E+02 -.153E+02 -.346E+02 0.719E+01 -.961E-05 0.658E-04 0.197E-04
0.681E+02 -.264E+02 0.203E+03 -.980E+02 0.910E+01 -.200E+03 0.306E+02 0.175E+02 -.277E+01 0.111E-03 0.501E-04 0.112E-03
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-.778E+02 -.880E+02 0.255E+03 0.703E+02 0.540E+02 -.257E+03 0.773E+01 0.335E+02 0.269E+01 0.710E-04 -.385E-04 0.673E-04
-.278E+03 -.216E+03 0.827E+01 0.299E+03 0.215E+03 -.410E+02 -.215E+02 0.448E+00 0.318E+02 0.177E-04 -.156E-03 -.545E-04
-.143E+02 0.104E+03 -.248E+02 0.122E+02 -.109E+03 0.251E+02 0.210E+01 0.536E+01 -.349E-01 -.136E-03 0.247E-04 0.194E-04
0.810E+02 0.332E+02 -.209E+03 -.789E+02 -.474E+02 0.212E+03 -.208E+01 0.147E+02 -.190E+01 -.137E-03 0.148E-03 0.113E-03
-.467E+02 -.112E+03 0.162E+03 0.400E+02 0.107E+03 -.179E+03 0.567E+01 0.682E+01 0.171E+02 -.184E-03 0.472E-04 0.800E-04
-.406E+02 0.108E+03 0.137E+02 0.394E+02 -.107E+03 -.144E+02 0.107E+01 -.110E+01 0.608E+00 0.434E-04 0.722E-04 0.411E-04
-.806E+02 0.957E+02 -.205E+03 0.684E+02 -.102E+03 0.209E+03 0.118E+02 0.633E+01 -.397E+01 -.413E-04 0.135E-04 -.613E-04
-.753E+02 0.181E+03 0.102E+03 0.616E+02 -.181E+03 -.107E+03 0.137E+02 0.370E+00 0.540E+01 0.109E-03 0.285E-04 0.559E-04
0.474E+02 0.283E+02 -.738E+02 -.489E+02 -.310E+02 0.782E+02 0.138E+01 0.270E+01 -.435E+01 0.412E-05 0.811E-06 0.297E-04
0.120E+02 -.761E+02 -.423E+02 -.106E+02 0.809E+02 0.441E+02 -.153E+01 -.477E+01 -.178E+01 0.156E-05 -.473E-05 0.194E-04
0.458E+02 -.527E+02 0.796E+02 -.517E+02 0.567E+02 -.835E+02 0.584E+01 -.398E+01 0.393E+01 -.217E-04 0.109E-04 -.246E-04
0.295E+02 0.652E+02 -.497E+02 -.302E+02 -.675E+02 0.545E+02 0.737E+00 0.231E+01 -.481E+01 0.764E-05 -.542E-05 0.413E-04
-.326E+02 0.619E+02 0.340E+02 0.372E+02 -.637E+02 -.359E+02 -.465E+01 0.188E+01 0.195E+01 0.158E-04 0.380E-05 0.158E-04
0.519E+02 0.602E+02 0.420E+02 -.557E+02 -.620E+02 -.453E+02 0.380E+01 0.171E+01 0.329E+01 0.268E-05 0.322E-05 0.558E-05
0.742E+02 0.144E+02 0.475E+02 -.782E+02 -.139E+02 -.512E+02 0.391E+01 -.581E+00 0.368E+01 0.221E-04 0.458E-05 0.256E-04
0.593E+02 0.404E+02 -.478E+02 -.616E+02 -.421E+02 0.523E+02 0.224E+01 0.168E+01 -.453E+01 0.177E-04 0.182E-04 -.206E-04
0.591E+01 0.686E+02 0.277E+02 -.271E+01 -.725E+02 -.294E+02 -.320E+01 0.399E+01 0.168E+01 -.230E-04 0.353E-04 0.156E-04
0.671E+02 -.579E+02 0.947E+02 -.716E+02 0.615E+02 -.100E+03 0.457E+01 -.368E+01 0.569E+01 0.448E-06 -.169E-05 -.915E-05
0.115E+03 0.430E+01 -.454E+02 -.122E+03 -.643E+01 0.487E+02 0.718E+01 0.224E+01 -.334E+01 0.492E-04 0.185E-04 -.175E-04
0.719E+01 -.336E+02 0.478E+02 -.882E+01 0.338E+02 -.506E+02 -.422E+00 -.573E+00 0.308E+01 0.306E-04 -.105E-04 0.371E-04
0.146E+01 -.620E+02 -.354E+02 -.913E+00 0.644E+02 0.374E+02 -.640E+00 -.237E+01 -.189E+01 0.114E-04 -.753E-05 0.675E-05
-.220E+02 0.933E+01 -.752E+01 0.244E+02 -.938E+01 0.895E+01 -.248E+01 0.231E+00 -.175E+01 -.345E-04 0.194E-04 0.927E-05
-.497E+01 0.404E+02 0.429E+02 0.489E+01 -.410E+02 -.438E+02 -.246E+00 0.191E+01 0.168E+01 -.261E-04 0.151E-04 0.198E-04
0.287E+02 0.623E+02 -.100E+02 -.310E+02 -.651E+02 0.911E+01 0.204E+01 0.238E+01 0.749E+00 0.298E-05 -.112E-04 0.187E-04
-.185E+02 0.383E+02 -.335E+02 0.214E+02 -.395E+02 0.347E+02 -.259E+01 0.122E+01 -.133E+01 -.300E-04 -.141E-04 0.245E-05
0.854E+02 -.210E+02 -.333E+02 -.926E+02 0.233E+02 0.326E+02 0.686E+01 -.244E+01 0.598E+00 -.381E-04 0.899E-05 0.374E-04
-.204E+02 -.429E+02 -.799E+02 0.240E+02 0.469E+02 0.846E+02 -.327E+01 -.413E+01 -.486E+01 -.103E-04 0.270E-04 0.593E-04
-.564E+02 -.617E+02 -.313E+01 0.644E+02 0.665E+02 0.604E+01 -.610E+01 -.418E+01 -.254E+01 -.470E-04 -.685E-05 0.960E-05
0.271E+02 -.784E+02 0.167E+02 -.266E+02 0.785E+02 -.172E+02 0.296E+01 -.306E+01 -.273E+00 0.197E-05 -.393E-04 0.257E-04
-.291E+02 -.148E+02 -.795E+02 0.281E+02 0.153E+02 0.847E+02 0.765E+00 -.355E+00 -.509E+01 0.556E-05 -.422E-05 -.481E-04
-.971E+02 -.678E+00 -.134E+02 0.102E+03 0.268E+00 0.129E+02 -.533E+01 -.290E+00 -.378E+00 -.178E-04 -.722E-05 -.174E-04
-.230E+02 -.473E+02 0.979E+02 0.254E+02 0.517E+02 -.103E+03 -.243E+01 -.471E+01 0.576E+01 0.106E-04 -.473E-05 0.400E-04
-.141E+02 -.398E+02 -.783E+02 0.157E+02 0.434E+02 0.832E+02 -.182E+01 -.302E+01 -.450E+01 -.172E-04 0.233E-06 -.320E-04
0.154E+02 0.289E+02 -.523E+02 -.159E+02 -.323E+02 0.535E+02 0.110E+01 0.430E+01 -.174E+01 -.122E-04 0.206E-04 -.132E-04
0.602E+02 -.293E+02 -.875E+01 -.648E+02 0.311E+02 0.704E+01 0.476E+01 -.124E+01 0.212E+01 -.571E-05 0.527E-05 0.368E-05
0.159E+02 -.803E+02 0.145E+02 -.161E+02 0.850E+02 -.167E+02 0.445E+00 -.481E+01 0.208E+01 0.178E-04 -.488E-04 -.280E-05
0.819E+01 -.371E+02 -.713E+02 -.817E+01 0.378E+02 0.768E+02 0.120E+00 -.826E+00 -.531E+01 0.677E-05 -.321E-04 -.325E-04
0.627E+02 -.127E+02 0.224E+01 -.670E+02 0.103E+02 -.342E+01 0.473E+01 0.216E+01 0.114E+01 0.249E-04 -.211E-04 0.200E-05
-.191E+02 -.837E+02 0.944E+02 0.198E+02 0.901E+02 -.100E+03 -.694E+00 -.613E+01 0.583E+01 0.958E-05 -.190E-04 0.245E-04
-.363E+02 -.780E+02 -.852E+02 0.367E+02 0.834E+02 0.934E+02 -.391E+00 -.480E+01 -.742E+01 0.195E-05 -.496E-04 -.422E-04
-.426E+02 0.144E+02 0.545E+02 0.431E+02 -.146E+02 -.575E+02 -.430E+00 0.258E+00 0.299E+01 0.330E-04 0.827E-05 -.201E-05
-.709E+02 0.330E+02 -.173E+02 0.735E+02 -.345E+02 0.191E+02 -.241E+01 0.113E+01 -.173E+01 0.311E-04 -.170E-06 -.129E-04
0.340E+02 0.457E+02 0.101E+01 -.365E+02 -.470E+02 0.200E-01 0.258E+01 0.140E+01 -.888E+00 -.342E-04 -.507E-05 0.214E-04
0.428E+01 0.509E+00 0.530E+02 -.483E+01 0.118E+01 -.554E+02 0.572E+00 -.172E+01 0.247E+01 -.229E-05 0.190E-04 0.380E-05
0.310E+02 -.368E+01 -.299E+02 -.334E+02 0.577E+01 0.303E+02 0.227E+01 -.202E+01 -.564E+00 -.298E-04 0.114E-04 0.131E-04
0.156E+02 0.586E+02 -.242E+02 -.166E+02 -.612E+02 0.244E+02 0.114E+01 0.279E+01 -.360E+00 -.263E-04 -.102E-04 0.702E-05
-.243E+02 -.547E+02 -.579E+02 0.250E+02 0.618E+02 0.599E+02 -.709E+00 -.697E+01 -.186E+01 -.146E-04 -.617E-05 -.223E-04
-.792E+02 0.561E+02 -.465E+02 0.853E+02 -.601E+02 0.482E+02 -.593E+01 0.390E+01 -.173E+01 -.112E-04 0.873E-05 -.278E-04
-.698E+02 0.122E+02 0.667E+02 0.748E+02 -.107E+02 -.715E+02 -.505E+01 -.149E+01 0.490E+01 0.125E-03 0.419E-04 -.820E-04
-.340E+02 0.860E+02 -.296E+02 0.358E+02 -.918E+02 0.338E+02 -.181E+01 0.572E+01 -.407E+01 0.485E-04 -.106E-03 0.885E-04
-----------------------------------------------------------------------------------------------
0.319E+02 -.430E+02 -.181E+02 0.142E-13 -.256E-12 0.433E-12 -.319E+02 0.429E+02 0.181E+02 0.401E-04 0.475E-03 0.751E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.78081 10.49161 5.18674 -0.286350 -0.027902 -0.097073
8.39756 7.87447 4.48752 -0.074773 -0.085236 -0.036379
4.49513 9.06944 3.71389 -0.082051 0.005827 -0.010085
19.72706 12.94807 7.00355 -1.443190 0.654671 0.298590
17.16411 11.59581 8.04162 -0.928375 -1.616466 -0.200480
17.56370 15.49684 6.96410 0.105907 -0.103115 -0.059264
8.35780 9.73743 4.56093 -0.209053 -0.102493 0.151556
5.41139 10.67557 3.98607 -0.028704 -0.064728 0.050564
10.91871 10.65145 5.68312 -0.683603 -0.242899 0.068124
13.24319 9.32377 5.00590 -0.165429 0.411307 -0.473361
11.51250 8.29849 7.54066 0.097305 0.252974 -0.250261
18.37183 11.57789 6.62192 0.621769 -0.070637 -0.148574
19.16242 14.64060 6.28991 -0.647706 0.211535 -0.063929
18.83098 8.45958 6.22997 -0.039316 -0.693108 -0.281291
16.75161 6.48875 5.18516 0.233873 0.310458 -0.110044
16.64106 7.36441 8.10517 0.496912 -0.005801 0.359595
8.79830 10.33292 3.08203 0.008574 -0.029922 0.078027
9.32006 10.28289 5.78525 0.431808 -0.117171 0.407663
6.16852 11.22501 2.59746 -0.190883 0.137907 -0.250793
4.35280 11.87783 4.42729 -0.352743 0.029052 -0.011124
17.46033 11.86836 5.24062 0.634443 0.271654 0.046286
18.98036 10.03669 6.63364 -0.249831 0.661043 -0.261608
18.89609 14.39269 4.65260 0.242224 -0.476746 0.307914
20.38320 15.77475 6.42875 -0.027886 -0.700970 -0.854174
11.84653 9.21144 6.05132 0.022213 0.005621 0.233027
10.74911 9.13425 8.83351 -0.047412 0.403295 0.160507
13.06559 11.05576 4.38614 -1.048865 1.043568 0.256837
17.36276 7.52807 6.50493 -0.203684 -0.090084 -0.067738
17.74082 7.71478 9.40448 -0.428253 -0.044556 -0.295525
17.76873 5.22069 4.58698 -0.093223 0.224529 0.041657
6.48576 9.92161 6.07996 -0.133087 -0.025039 0.030132
7.09670 11.48716 5.54203 -0.074631 0.005553 -0.033295
8.07736 10.81310 2.62667 -0.062544 0.042639 -0.012546
8.23809 7.41072 5.47332 -0.008851 0.036652 -0.029440
9.35261 7.49733 4.08746 -0.029666 0.088066 0.020082
7.60119 7.52919 3.80812 0.029364 -0.077366 0.016016
3.69966 9.19547 2.96690 -0.088838 -0.074815 -0.052346
4.03199 8.73499 4.65691 -0.027111 -0.012355 -0.040004
5.15931 8.26009 3.37194 -0.000404 0.077986 -0.004573
5.60304 11.65578 1.93078 0.132843 -0.075424 0.114319
3.51293 11.58488 4.81782 0.037277 0.103083 -0.035524
11.13369 11.06251 4.25314 -2.053747 -0.420458 0.260337
11.22227 11.79461 6.58992 -0.089116 -0.005620 0.093573
14.48618 9.22399 5.85085 -0.040634 0.179677 -0.320436
13.36919 8.14127 3.92267 -0.323191 1.335122 0.809046
10.58339 7.21943 7.18918 -0.264234 -0.344540 -0.159498
12.75392 7.74006 8.13020 0.253558 0.028511 -0.184142
9.80048 9.47810 8.74194 -0.298723 -0.078049 -0.165837
11.22212 9.72921 9.51156 0.286236 -0.137601 -0.157780
13.84552 11.56659 4.71675 1.914150 0.703485 0.372862
12.17547 11.82322 4.51738 3.446344 -2.965421 -0.815024
19.53611 13.03621 8.09149 -0.236207 0.143266 0.107745
20.82840 12.98687 7.04440 -0.039337 -0.700220 -0.887854
17.79169 12.46221 4.52307 0.001911 -0.319047 0.673670
17.50283 12.18093 8.88178 -0.174929 0.621139 0.420080
16.93092 10.55624 8.45598 0.559812 0.920931 -0.524062
16.18485 11.88089 7.61834 0.089056 0.533519 0.407641
17.49059 16.50833 6.51906 0.254395 -0.117842 -0.057821
17.55766 15.66042 8.05113 0.140070 -0.091337 0.135638
16.58900 15.03187 6.72366 0.356746 -0.290521 -0.044438
18.97773 15.10703 4.01047 0.048350 0.294049 -0.004127
20.40249 16.27753 7.23642 0.048164 0.575799 0.795736
19.03940 8.31273 4.75366 0.091317 0.008050 0.029908
19.94533 7.90563 7.02040 0.207629 -0.352437 0.042526
15.49808 5.82426 5.66112 0.095817 0.147484 0.140272
16.48300 7.33419 3.97877 0.023353 -0.025697 0.134740
15.55793 8.35385 8.35594 -0.108022 0.062398 -0.153960
16.09441 5.97271 8.25789 0.123094 0.151681 -0.097433
17.84982 8.69124 9.65544 0.084834 0.085212 0.145052
18.56936 7.17998 9.63197 0.131281 -0.105576 -0.065676
18.49405 5.43491 3.90658 0.006788 0.010734 0.031758
18.03281 4.42846 5.16279 0.027184 -0.087281 0.076037
-----------------------------------------------------------------------------------
total drift: 0.025087 -0.019790 0.001745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.8343503114 eV
energy without entropy= -379.8801818280 energy(sigma->0) = -379.84962748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.514 0.014 2.201
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.194
4 0.668 1.447 0.013 2.128
5 0.672 1.499 0.017 2.188
6 0.670 1.481 0.017 2.168
7 0.674 0.977 0.340 1.990
8 0.676 0.976 0.327 1.978
9 0.683 0.970 0.287 1.939
10 0.673 0.903 0.200 1.776
11 0.678 0.980 0.234 1.892
12 0.660 0.917 0.310 1.887
13 0.667 0.919 0.297 1.882
14 0.673 0.960 0.276 1.908
15 0.676 0.963 0.225 1.865
16 0.678 0.970 0.231 1.879
17 1.244 2.950 0.010 4.204
18 1.246 2.964 0.007 4.217
19 1.243 2.950 0.010 4.202
20 1.246 2.943 0.011 4.200
21 1.243 2.933 0.009 4.184
22 1.238 2.971 0.005 4.214
23 1.239 2.956 0.010 4.205
24 1.245 2.952 0.011 4.208
25 0.973 2.183 0.006 3.163
26 0.963 2.239 0.014 3.216
27 0.984 2.136 0.014 3.134
28 0.974 2.172 0.006 3.151
29 0.960 2.239 0.014 3.213
30 0.963 2.234 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.155 0.001 0.000 0.156
43 0.152 0.001 0.000 0.153
44 0.149 0.001 0.000 0.150
45 0.138 0.000 0.000 0.139
46 0.155 0.001 0.000 0.156
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.167
49 0.160 0.004 0.000 0.165
50 0.172 0.005 0.000 0.177
51 0.125 0.003 0.000 0.128
52 0.160 0.002 0.000 0.162
53 0.157 0.002 0.000 0.159
54 0.146 0.005 0.000 0.152
55 0.166 0.002 0.000 0.169
56 0.154 0.002 0.000 0.156
57 0.160 0.002 0.000 0.163
58 0.160 0.002 0.000 0.163
59 0.163 0.002 0.000 0.165
60 0.160 0.002 0.000 0.162
61 0.155 0.006 0.000 0.162
62 0.161 0.006 0.000 0.167
63 0.152 0.001 0.000 0.153
64 0.155 0.001 0.000 0.155
65 0.151 0.001 0.000 0.151
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.150 0.001 0.000 0.151
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.41 2.97 91.47
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 716.676
User time (sec): 644.479
System time (sec): 72.198
Elapsed time (sec): 719.110
Maximum memory used (kb): 1305904.
Average memory used (kb): N/A
Minor page faults: 404723
Major page faults: 0
Voluntary context switches: 12727