iterations/neb0_image09_iter5_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 2024.09.28 23:17:48
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 0.223 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.275 0.395 0.291- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.145 0.454 0.241- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.637 0.640 0.473- 53 1.10 52 1.11 13 1.86 12 1.87
5 0.545 0.584 0.480- 55 1.04 56 1.14 57 1.14 12 1.78
6 0.587 0.778 0.473- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.277 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.457 0.473 0.373- 45 1.47 44 1.51 27 1.67 25 1.72
11 0.383 0.421 0.498- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.598 0.577 0.427- 22 1.65 21 1.68 5 1.78 4 1.87
13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.628 0.424 0.422- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.563 0.322 0.351- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.557 0.369 0.546- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.290 0.522 0.200- 33 0.98 7 1.65
18 0.317 0.509 0.369- 7 1.65 9 1.65
19 0.201 0.560 0.164- 40 0.97 8 1.68
20 0.141 0.595 0.285- 41 0.97 8 1.67
21 0.595 0.585 0.316- 54 0.99 12 1.68
22 0.617 0.502 0.449- 14 1.64 12 1.65
23 0.630 0.716 0.318- 61 0.97 13 1.68
24 0.682 0.768 0.444- 62 0.97 13 1.67
25 0.404 0.475 0.416- 10 1.72 9 1.75 11 1.75
26 0.354 0.458 0.584- 49 1.02 48 1.02 11 1.73
27 0.474 0.552 0.373- 50 1.07 51 1.09 10 1.67
28 0.582 0.372 0.440- 14 1.74 16 1.75 15 1.76
29 0.593 0.387 0.633- 70 1.02 69 1.02 16 1.73
30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.72
31 0.212 0.497 0.398- 1 1.10
32 0.231 0.576 0.364- 1 1.10
33 0.264 0.542 0.169- 17 0.98
34 0.270 0.372 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.246- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.303- 3 1.10
39 0.168 0.414 0.217- 3 1.10
40 0.183 0.583 0.121- 19 0.97
41 0.113 0.583 0.312- 20 0.97
42 0.385 0.558 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.49
44 0.482 0.421 0.427- 10 1.51
45 0.460 0.456 0.278- 10 1.47
46 0.352 0.371 0.458- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.322 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.502 0.568 0.335- 27 1.07
51 0.482 0.576 0.437- 27 1.09
52 0.633 0.642 0.546- 4 1.11
53 0.671 0.622 0.461- 4 1.10
54 0.607 0.627 0.294- 21 0.99
55 0.541 0.573 0.548- 5 1.04
56 0.523 0.544 0.447- 5 1.14
57 0.526 0.633 0.464- 5 1.14
58 0.586 0.828 0.444- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.458- 6 1.10
61 0.638 0.754 0.280- 23 0.97
62 0.682 0.804 0.489- 24 0.97
63 0.639 0.419 0.325- 14 1.49
64 0.667 0.404 0.476- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.555 0.366 0.272- 15 1.49
67 0.521 0.418 0.553- 16 1.49
68 0.540 0.299 0.558- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.270- 30 1.02
72 0.607 0.222 0.355- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.223401700 0.525348480 0.339539100
0.275385330 0.395173780 0.290664480
0.145180080 0.454121620 0.240777200
0.636968380 0.640462820 0.472953760
0.544631490 0.584243550 0.480223170
0.586834210 0.777606750 0.472992510
0.277398010 0.488387730 0.297739980
0.176723450 0.533851170 0.258537900
0.368905630 0.537437750 0.373663730
0.456812900 0.472545720 0.372958090
0.383202680 0.420537240 0.497994310
0.597507930 0.577080950 0.426604740
0.634449390 0.727034970 0.428422870
0.627586420 0.424032670 0.421534440
0.562736270 0.322409640 0.351170600
0.557409560 0.368502490 0.545799550
0.289958700 0.521528420 0.199914770
0.317279110 0.508685730 0.368693600
0.201217050 0.559703430 0.164264040
0.141364060 0.594966540 0.285428460
0.594774990 0.584811330 0.315528790
0.616960410 0.501864480 0.449421510
0.630104080 0.716328820 0.317755970
0.682017580 0.768497700 0.443960240
0.403546630 0.474567050 0.415754750
0.354052280 0.458302700 0.583600790
0.474470230 0.551727660 0.373291620
0.582306860 0.371886120 0.440102550
0.592957670 0.387283980 0.633262360
0.597727980 0.259955720 0.313964020
0.211811410 0.496733500 0.398016160
0.231250520 0.576164230 0.363719030
0.264417800 0.541557780 0.169191320
0.270236790 0.372216340 0.356542990
0.307115050 0.376171330 0.263904400
0.248616950 0.378068450 0.245986300
0.118668010 0.460297410 0.190733140
0.129655500 0.436362870 0.302970240
0.167599420 0.414319850 0.217163970
0.182741840 0.582755450 0.121043810
0.113003120 0.582627070 0.311516020
0.385164240 0.557542820 0.283886670
0.367676870 0.596413450 0.434834120
0.481969380 0.421043400 0.426943530
0.460184640 0.455570560 0.277693560
0.351678660 0.371259520 0.457999390
0.422657950 0.386181850 0.537505290
0.322426740 0.474723050 0.572676340
0.370055820 0.488633760 0.627625180
0.502355450 0.567866190 0.334603670
0.481809600 0.576166510 0.436732080
0.632601670 0.641977580 0.546143690
0.670911790 0.621754730 0.460699340
0.607311670 0.627345510 0.293764860
0.540853810 0.573149070 0.547789910
0.523394920 0.544113610 0.446642670
0.526162180 0.632755400 0.463785040
0.586077700 0.828007890 0.443631050
0.588891350 0.783086210 0.545954830
0.554760090 0.753406790 0.457825000
0.638137740 0.753767000 0.279866310
0.682376490 0.803526620 0.488582060
0.639136190 0.418954030 0.324876170
0.666776510 0.403638470 0.476437340
0.520950070 0.290603560 0.384100830
0.554540080 0.365504770 0.271663070
0.520553910 0.417847070 0.552784400
0.540392030 0.299107110 0.558009130
0.599371740 0.435921260 0.648206250
0.619871410 0.358129470 0.646377450
0.622358250 0.270984300 0.269702120
0.607281460 0.222160130 0.355159470
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)
0.22340170 0.52534848 0.33953910
0.27538533 0.39517378 0.29066448
0.14518008 0.45412162 0.24077720
0.63696838 0.64046282 0.47295376
0.54463149 0.58424355 0.48022317
0.58683421 0.77760675 0.47299251
0.27739801 0.48838773 0.29773998
0.17672345 0.53385117 0.25853790
0.36890563 0.53743775 0.37366373
0.45681290 0.47254572 0.37295809
0.38320268 0.42053724 0.49799431
0.59750793 0.57708095 0.42660474
0.63444939 0.72703497 0.42842287
0.62758642 0.42403267 0.42153444
0.56273627 0.32240964 0.35117060
0.55740956 0.36850249 0.54579955
0.28995870 0.52152842 0.19991477
0.31727911 0.50868573 0.36869360
0.20121705 0.55970343 0.16426404
0.14136406 0.59496654 0.28542846
0.59477499 0.58481133 0.31552879
0.61696041 0.50186448 0.44942151
0.63010408 0.71632882 0.31775597
0.68201758 0.76849770 0.44396024
0.40354663 0.47456705 0.41575475
0.35405228 0.45830270 0.58360079
0.47447023 0.55172766 0.37329162
0.58230686 0.37188612 0.44010255
0.59295767 0.38728398 0.63326236
0.59772798 0.25995572 0.31396402
0.21181141 0.49673350 0.39801616
0.23125052 0.57616423 0.36371903
0.26441780 0.54155778 0.16919132
0.27023679 0.37221634 0.35654299
0.30711505 0.37617133 0.26390440
0.24861695 0.37806845 0.24598630
0.11866801 0.46029741 0.19073314
0.12965550 0.43636287 0.30297024
0.16759942 0.41431985 0.21716397
0.18274184 0.58275545 0.12104381
0.11300312 0.58262707 0.31151602
0.38516424 0.55754282 0.28388667
0.36767687 0.59641345 0.43483412
0.48196938 0.42104340 0.42694353
0.46018464 0.45557056 0.27769356
0.35167866 0.37125952 0.45799939
0.42265795 0.38618185 0.53750529
0.32242674 0.47472305 0.57267634
0.37005582 0.48863376 0.62762518
0.50235545 0.56786619 0.33460367
0.48180960 0.57616651 0.43673208
0.63260167 0.64197758 0.54614369
0.67091179 0.62175473 0.46069934
0.60731167 0.62734551 0.29376486
0.54085381 0.57314907 0.54778991
0.52339492 0.54411361 0.44664267
0.52616218 0.63275540 0.46378504
0.58607770 0.82800789 0.44363105
0.58889135 0.78308621 0.54595483
0.55476009 0.75340679 0.45782500
0.63813774 0.75376700 0.27986631
0.68237649 0.80352662 0.48858206
0.63913619 0.41895403 0.32487617
0.66677651 0.40363847 0.47643734
0.52095007 0.29060356 0.38410083
0.55454008 0.36550477 0.27166307
0.52055391 0.41784707 0.55278440
0.54039203 0.29910711 0.55800913
0.59937174 0.43592126 0.64820625
0.61987141 0.35812947 0.64637745
0.62235825 0.27098430 0.26970212
0.60728146 0.22216013 0.35515947
position of ions in cartesian coordinates (Angst):
6.70205100 10.50696960 5.09308650
8.26155990 7.90347560 4.35996720
4.35540240 9.08243240 3.61165800
19.10905140 12.80925640 7.09430640
16.33894470 11.68487100 7.20334755
17.60502630 15.55213500 7.09488765
8.32194030 9.76775460 4.46609970
5.30170350 10.67702340 3.87806850
11.06716890 10.74875500 5.60495595
13.70438700 9.45091440 5.59437135
11.49608040 8.41074480 7.46991465
17.92523790 11.54161900 6.39907110
19.03348170 14.54069940 6.42634305
18.82759260 8.48065340 6.32301660
16.88208810 6.44819280 5.26755900
16.72228680 7.37004980 8.18699325
8.69876100 10.43056840 2.99872155
9.51837330 10.17371460 5.53040400
6.03651150 11.19406860 2.46396060
4.24092180 11.89933080 4.28142690
17.84324970 11.69622660 4.73293185
18.50881230 10.03728960 6.74132265
18.90312240 14.32657640 4.76633955
20.46052740 15.36995400 6.65940360
12.10639890 9.49134100 6.23632125
10.62156840 9.16605400 8.75401185
14.23410690 11.03455320 5.59937430
17.46920580 7.43772240 6.60153825
17.78873010 7.74567960 9.49893540
17.93183940 5.19911440 4.70946030
6.35434230 9.93467000 5.97024240
6.93751560 11.52328460 5.45578545
7.93253400 10.83115560 2.53786980
8.10710370 7.44432680 5.34814485
9.21345150 7.52342660 3.95856600
7.45850850 7.56136900 3.68979450
3.56004030 9.20594820 2.86099710
3.88966500 8.72725740 4.54455360
5.02798260 8.28639700 3.25745955
5.48225520 11.65510900 1.81565715
3.39009360 11.65254140 4.67274030
11.55492720 11.15085640 4.25830005
11.03030610 11.92826900 6.52251180
14.45908140 8.42086800 6.40415295
13.80553920 9.11141120 4.16540340
10.55035980 7.42519040 6.86999085
12.67973850 7.72363700 8.06257935
9.67280220 9.49446100 8.59014510
11.10167460 9.77267520 9.41437770
15.07066350 11.35732380 5.01905505
14.45428800 11.52333020 6.55098120
18.97805010 12.83955160 8.19215535
20.12735370 12.43509460 6.91049010
18.21935010 12.54691020 4.40647290
16.22561430 11.46298140 8.21684865
15.70184760 10.88227220 6.69964005
15.78486540 12.65510800 6.95677560
17.58233100 16.56015780 6.65446575
17.66674050 15.66172420 8.18932245
16.64280270 15.06813580 6.86737500
19.14413220 15.07534000 4.19799465
20.47129470 16.07053240 7.32873090
19.17408570 8.37908060 4.87314255
20.00329530 8.07276940 7.14656010
15.62850210 5.81207120 5.76151245
16.63620240 7.31009540 4.07494605
15.61661730 8.35694140 8.29176600
16.21176090 5.98214220 8.37013695
17.98115220 8.71842520 9.72309375
18.59614230 7.16258940 9.69566175
18.67074750 5.41968600 4.04553180
18.21844380 4.44320260 5.32739205
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2397
Maximum index for augmentation-charges 1418 (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) : 0.1452563E+04 (-0.4426673E+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 = 15605.08138146
-Hartree energ DENC = -21118.98249846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.92806647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02330767
eigenvalues EBANDS = -1104.29044745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.56314653 eV
energy without entropy = 1452.58645420 energy(sigma->0) = 1452.57091575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216009E+04 (-0.1142165E+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 = 15605.08138146
-Hartree energ DENC = -21118.98249846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.92806647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05400718
eigenvalues EBANDS = -2320.37683017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.55407866 eV
energy without entropy = 236.50007148 energy(sigma->0) = 236.53607627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5968579E+03 (-0.5932160E+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 = 15605.08138146
-Hartree energ DENC = -21118.98249846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.92806647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02392490
eigenvalues EBANDS = -2917.20468749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.30386094 eV
energy without entropy = -360.32778584 energy(sigma->0) = -360.31183591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7126069E+02 (-0.7096041E+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 = 15605.08138146
-Hartree energ DENC = -21118.98249846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.92806647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03326755
eigenvalues EBANDS = -2988.47471912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.56454991 eV
energy without entropy = -431.59781747 energy(sigma->0) = -431.57563910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573788E+01 (-0.1570933E+01)
number of electron 183.9999877 magnetization
augmentation part 8.2611289 magnetization
Broyden mixing:
rms(total) = 0.42673E+01 rms(broyden)= 0.42649E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21118.98249846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.92806647
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03384535
eigenvalues EBANDS = -2990.04908492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.13833793 eV
energy without entropy = -433.17218327 energy(sigma->0) = -433.14961971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4552332E+02 (-0.1469543E+02)
number of electron 183.9999903 magnetization
augmentation part 6.3662657 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21545.40455506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.99659687
PAW double counting = 10168.97152105 -10023.47969902
entropy T*S EENTRO = 0.04219848
eigenvalues EBANDS = -2538.06417176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.61502238 eV
energy without entropy = -387.65722086 energy(sigma->0) = -387.62908854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3443160E+01 (-0.1280931E+01)
number of electron 183.9999906 magnetization
augmentation part 6.0833532 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
1.2924 1.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21687.82919579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.07696651
PAW double counting = 15119.11542421 -14974.34398380
entropy T*S EENTRO = 0.03517421
eigenvalues EBANDS = -2399.54933466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17186226 eV
energy without entropy = -384.20703647 energy(sigma->0) = -384.18358700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1433274E+01 (-0.2634218E+00)
number of electron 183.9999904 magnetization
augmentation part 6.1772048 magnetization
Broyden mixing:
rms(total) = 0.43333E+00 rms(broyden)= 0.43325E+00
rms(prec ) = 0.45280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.2401 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21762.76821260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.05451815
PAW double counting = 17409.16892890 -17264.61865850
entropy T*S EENTRO = 0.03999106
eigenvalues EBANDS = -2326.93824273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73858867 eV
energy without entropy = -382.77857973 energy(sigma->0) = -382.75191902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5379300E+00 (-0.1204656E+00)
number of electron 183.9999905 magnetization
augmentation part 6.1564294 magnetization
Broyden mixing:
rms(total) = 0.12442E+00 rms(broyden)= 0.12428E+00
rms(prec ) = 0.14326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
2.2979 1.0036 1.0036 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21844.24252367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00160068
PAW double counting = 19060.51864571 -18916.26304179
entropy T*S EENTRO = 0.03403362
eigenvalues EBANDS = -2248.57246031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.20065869 eV
energy without entropy = -382.23469232 energy(sigma->0) = -382.21200324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7266398E-01 (-0.2968359E-01)
number of electron 183.9999905 magnetization
augmentation part 6.1378527 magnetization
Broyden mixing:
rms(total) = 0.10611E+00 rms(broyden)= 0.10595E+00
rms(prec ) = 0.12351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.2712 1.2259 0.9356 0.9356 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21864.89663991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62699742
PAW double counting = 19182.47316412 -19038.20259474
entropy T*S EENTRO = 0.04258146
eigenvalues EBANDS = -2228.49459012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.12799471 eV
energy without entropy = -382.17057617 energy(sigma->0) = -382.14218853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2008655E-01 (-0.2422413E-01)
number of electron 183.9999905 magnetization
augmentation part 6.1396536 magnetization
Broyden mixing:
rms(total) = 0.71171E-01 rms(broyden)= 0.70998E-01
rms(prec ) = 0.87123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.2806 1.3229 1.0397 1.0397 0.9120 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21873.85266222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76034387
PAW double counting = 19173.61213255 -19029.30561328
entropy T*S EENTRO = 0.04387900
eigenvalues EBANDS = -2219.68907514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10790816 eV
energy without entropy = -382.15178716 energy(sigma->0) = -382.12253450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2490601E-01 (-0.3668276E-02)
number of electron 183.9999905 magnetization
augmentation part 6.1398124 magnetization
Broyden mixing:
rms(total) = 0.61924E-01 rms(broyden)= 0.61859E-01
rms(prec ) = 0.76294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.1037 2.1037 1.1371 1.1371 0.8687 0.5051 0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21886.61779759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99740563
PAW double counting = 19185.45617730 -19041.11365669
entropy T*S EENTRO = 0.05200662
eigenvalues EBANDS = -2207.18022447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.08300215 eV
energy without entropy = -382.13500877 energy(sigma->0) = -382.10033769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1447289E-01 (-0.9746552E-02)
number of electron 183.9999905 magnetization
augmentation part 6.1350685 magnetization
Broyden mixing:
rms(total) = 0.76223E-01 rms(broyden)= 0.75982E-01
rms(prec ) = 0.87768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
2.2705 2.2705 1.1107 1.1107 0.8786 0.8786 0.4357 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21904.31154303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26851914
PAW double counting = 19154.03011438 -19009.63337243
entropy T*S EENTRO = 0.05148280
eigenvalues EBANDS = -2189.79681716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.06852926 eV
energy without entropy = -382.12001206 energy(sigma->0) = -382.08569020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8021251E-02 (-0.5865332E-02)
number of electron 183.9999905 magnetization
augmentation part 6.1327107 magnetization
Broyden mixing:
rms(total) = 0.61675E-01 rms(broyden)= 0.61523E-01
rms(prec ) = 0.71328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.3831 2.3831 1.0621 1.0621 0.9829 0.9829 0.4690 0.4690 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21913.72646898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42266065
PAW double counting = 19149.57934965 -19005.16829816
entropy T*S EENTRO = 0.04947833
eigenvalues EBANDS = -2180.54031655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.06050801 eV
energy without entropy = -382.10998635 energy(sigma->0) = -382.07700079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1360137E-02 (-0.2455805E-02)
number of electron 183.9999905 magnetization
augmentation part 6.1325095 magnetization
Broyden mixing:
rms(total) = 0.46448E-01 rms(broyden)= 0.46294E-01
rms(prec ) = 0.55514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.6466 2.6466 1.1033 1.1033 0.9493 0.9493 0.8983 0.4821 0.4821 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21919.82181801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50516319
PAW double counting = 19141.34292469 -18996.92376863
entropy T*S EENTRO = 0.05195447
eigenvalues EBANDS = -2174.53669064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.05914788 eV
energy without entropy = -382.11110235 energy(sigma->0) = -382.07646603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.3645644E-03 (-0.2791028E-02)
number of electron 183.9999905 magnetization
augmentation part 6.1317731 magnetization
Broyden mixing:
rms(total) = 0.14925E-01 rms(broyden)= 0.14673E-01
rms(prec ) = 0.22054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
3.1883 2.5057 1.2039 1.2039 0.9429 0.9429 0.9101 0.8328 0.4776 0.4776
0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21931.52609488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65254057
PAW double counting = 19126.35513465 -18981.91776977
entropy T*S EENTRO = 0.05072647
eigenvalues EBANDS = -2162.99640741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.05878331 eV
energy without entropy = -382.10950978 energy(sigma->0) = -382.07569213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6517595E-02 (-0.4305130E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1316584 magnetization
Broyden mixing:
rms(total) = 0.14845E-01 rms(broyden)= 0.14828E-01
rms(prec ) = 0.19350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
3.4511 2.5265 1.2059 1.2059 1.0857 1.0857 0.9481 0.7751 0.7751 0.4742
0.4742 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21939.99985826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74256313
PAW double counting = 19118.53310342 -18974.08843760
entropy T*S EENTRO = 0.05114105
eigenvalues EBANDS = -2154.62689969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.06530091 eV
energy without entropy = -382.11644195 energy(sigma->0) = -382.08234792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1019303E-01 (-0.2888005E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1308548 magnetization
Broyden mixing:
rms(total) = 0.95200E-02 rms(broyden)= 0.94868E-02
rms(prec ) = 0.12732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
4.4925 2.3751 2.1474 1.1941 1.1941 1.1085 1.1085 0.9117 0.7787 0.7787
0.4743 0.4743 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21947.40317254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78030240
PAW double counting = 19101.91355683 -18957.46270109
entropy T*S EENTRO = 0.05048525
eigenvalues EBANDS = -2147.27705184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.07549393 eV
energy without entropy = -382.12597918 energy(sigma->0) = -382.09232235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1064942E-01 (-0.2151972E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1302891 magnetization
Broyden mixing:
rms(total) = 0.84969E-02 rms(broyden)= 0.84895E-02
rms(prec ) = 0.99438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
5.4035 2.4701 2.4701 1.1031 1.1031 1.1217 1.1217 1.0186 0.8761 0.7640
0.7640 0.4740 0.4740 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21954.86598453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82856173
PAW double counting = 19100.03953885 -18955.58812654
entropy T*S EENTRO = 0.05078417
eigenvalues EBANDS = -2139.87400408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.08614335 eV
energy without entropy = -382.13692751 energy(sigma->0) = -382.10307140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5240460E-02 (-0.1009614E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1307824 magnetization
Broyden mixing:
rms(total) = 0.58267E-02 rms(broyden)= 0.58183E-02
rms(prec ) = 0.66550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
5.5024 2.4877 2.4877 1.1690 1.1690 1.1274 1.1274 1.0533 0.8099 0.8099
0.4749 0.4749 0.7007 0.6351 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21957.15532816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83261274
PAW double counting = 19099.71398861 -18955.26217467
entropy T*S EENTRO = 0.05084476
eigenvalues EBANDS = -2137.59441413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09138381 eV
energy without entropy = -382.14222857 energy(sigma->0) = -382.10833206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3342184E-02 (-0.1374852E-04)
number of electron 183.9999905 magnetization
augmentation part 6.1305158 magnetization
Broyden mixing:
rms(total) = 0.51965E-02 rms(broyden)= 0.51957E-02
rms(prec ) = 0.60393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
6.0959 2.7867 2.4690 1.5642 1.5642 1.2914 1.0544 1.0544 0.8690 0.8721
0.8721 0.7684 0.7684 0.4744 0.4744 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21957.66026571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83097052
PAW double counting = 19104.29822676 -18959.84695977
entropy T*S EENTRO = 0.05075382
eigenvalues EBANDS = -2137.09053867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09472599 eV
energy without entropy = -382.14547982 energy(sigma->0) = -382.11164393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7215436E-02 (-0.6829905E-04)
number of electron 183.9999905 magnetization
augmentation part 6.1307341 magnetization
Broyden mixing:
rms(total) = 0.26615E-02 rms(broyden)= 0.26501E-02
rms(prec ) = 0.30958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
6.7435 3.0692 2.2170 2.2170 1.2357 1.2357 1.2127 1.2127 0.8690 0.8690
0.8166 0.8166 0.7365 0.7365 0.4744 0.4744 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21958.89724373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82122651
PAW double counting = 19113.42126070 -18968.96953399
entropy T*S EENTRO = 0.05085529
eigenvalues EBANDS = -2135.85159327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10194143 eV
energy without entropy = -382.15279672 energy(sigma->0) = -382.11889319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2075355E-02 (-0.9565676E-05)
number of electron 183.9999905 magnetization
augmentation part 6.1306534 magnetization
Broyden mixing:
rms(total) = 0.26108E-02 rms(broyden)= 0.26099E-02
rms(prec ) = 0.28762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
6.9204 3.1749 2.1497 2.1497 1.2889 1.2889 1.2211 1.2211 0.9128 0.9128
0.8727 0.7831 0.7831 0.7206 0.7206 0.4744 0.4744 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.24446342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81803407
PAW double counting = 19114.52685450 -18970.07469271
entropy T*S EENTRO = 0.05078993
eigenvalues EBANDS = -2135.50362621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10401678 eV
energy without entropy = -382.15480671 energy(sigma->0) = -382.12094676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8351085E-03 (-0.4456128E-05)
number of electron 183.9999905 magnetization
augmentation part 6.1306477 magnetization
Broyden mixing:
rms(total) = 0.24064E-02 rms(broyden)= 0.24025E-02
rms(prec ) = 0.27425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
7.2470 3.5567 2.2356 2.2356 1.3948 1.3948 1.3623 0.9598 0.9598 1.1356
1.0626 1.0626 0.7646 0.7646 0.8068 0.8068 0.4744 0.4744 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.36367786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81666052
PAW double counting = 19113.72491104 -18969.27281394
entropy T*S EENTRO = 0.05095342
eigenvalues EBANDS = -2135.38397213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10485189 eV
energy without entropy = -382.15580531 energy(sigma->0) = -382.12183636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1754882E-02 (-0.1079916E-04)
number of electron 183.9999905 magnetization
augmentation part 6.1304421 magnetization
Broyden mixing:
rms(total) = 0.84511E-03 rms(broyden)= 0.83876E-03
rms(prec ) = 0.10115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
7.5734 4.0385 2.2844 2.2844 1.4341 1.4341 1.3293 1.3293 1.1676 0.9447
0.9447 0.7701 0.7701 0.8228 0.8228 0.8258 0.8258 0.4744 0.4744 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.53808749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81386445
PAW double counting = 19113.54323849 -18969.09131888
entropy T*S EENTRO = 0.05088223
eigenvalues EBANDS = -2135.20827262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10660677 eV
energy without entropy = -382.15748900 energy(sigma->0) = -382.12356752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5650634E-03 (-0.1673218E-05)
number of electron 183.9999905 magnetization
augmentation part 6.1304342 magnetization
Broyden mixing:
rms(total) = 0.71540E-03 rms(broyden)= 0.71459E-03
rms(prec ) = 0.84004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
7.8753 4.3418 2.3985 2.3985 1.5584 1.5584 1.3285 1.3285 1.1054 1.1054
1.0822 0.9250 0.9250 0.9509 0.7655 0.7655 0.7597 0.7597 0.4744 0.4744
0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.61370110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81254563
PAW double counting = 19113.23539022 -18968.78353395
entropy T*S EENTRO = 0.05091081
eigenvalues EBANDS = -2135.13187050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10717184 eV
energy without entropy = -382.15808265 energy(sigma->0) = -382.12414211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4565801E-03 (-0.1904719E-05)
number of electron 183.9999905 magnetization
augmentation part 6.1304960 magnetization
Broyden mixing:
rms(total) = 0.55351E-03 rms(broyden)= 0.55316E-03
rms(prec ) = 0.64476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
8.1073 4.8783 2.5122 2.5122 1.6020 1.6020 1.5098 1.5098 1.2090 1.0506
1.0506 0.9398 0.9398 0.7715 0.7715 0.8363 0.8363 0.7881 0.7881 0.4744
0.4744 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.65562750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81153926
PAW double counting = 19112.76773781 -18968.31565992
entropy T*S EENTRO = 0.05090133
eigenvalues EBANDS = -2135.08960645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10762842 eV
energy without entropy = -382.15852974 energy(sigma->0) = -382.12459553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2477226E-03 (-0.7832811E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1305054 magnetization
Broyden mixing:
rms(total) = 0.38936E-03 rms(broyden)= 0.38902E-03
rms(prec ) = 0.45039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
8.2583 5.0193 2.6064 2.6064 1.7294 1.7294 1.2150 1.2150 1.1765 1.1765
1.0754 0.9360 0.9360 0.9883 0.9883 0.7642 0.7642 0.8723 0.7855 0.7855
0.4744 0.4744 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.68259881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81150227
PAW double counting = 19112.71970422 -18968.26769750
entropy T*S EENTRO = 0.05089492
eigenvalues EBANDS = -2135.06276829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10787614 eV
energy without entropy = -382.15877106 energy(sigma->0) = -382.12484111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7907577E-04 (-0.3516761E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1304856 magnetization
Broyden mixing:
rms(total) = 0.23051E-03 rms(broyden)= 0.22956E-03
rms(prec ) = 0.27408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6360
8.4045 5.4499 2.8261 2.5674 1.6674 1.6674 1.4913 1.4913 1.3899 0.9618
0.9618 1.0964 1.0964 0.2661 0.4744 0.4744 0.7683 0.7683 1.0456 1.0456
0.8688 0.8688 0.8066 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.69930840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81161387
PAW double counting = 19112.52384983 -18968.07188010
entropy T*S EENTRO = 0.05087545
eigenvalues EBANDS = -2135.04619292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10795522 eV
energy without entropy = -382.15883067 energy(sigma->0) = -382.12491370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9115662E-04 (-0.3745817E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1304457 magnetization
Broyden mixing:
rms(total) = 0.26091E-03 rms(broyden)= 0.26056E-03
rms(prec ) = 0.29347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
8.5243 5.6836 3.1840 2.5717 2.0399 1.6139 1.6139 1.2996 1.2996 1.2407
1.2407 0.9706 0.9706 1.1153 1.1153 0.2661 0.4744 0.4744 0.7670 0.7670
0.9791 0.8490 0.8490 0.7888 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.71149347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81173585
PAW double counting = 19112.35998914 -18967.90809312
entropy T*S EENTRO = 0.05087365
eigenvalues EBANDS = -2135.03414548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10804637 eV
energy without entropy = -382.15892003 energy(sigma->0) = -382.12500426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5065408E-04 (-0.1908034E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1304570 magnetization
Broyden mixing:
rms(total) = 0.11456E-03 rms(broyden)= 0.11425E-03
rms(prec ) = 0.13083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6856
8.6367 6.0198 3.5121 2.5354 2.2442 1.7428 1.7428 1.3925 1.3925 1.1501
1.1501 1.2546 0.9832 0.9832 0.2661 0.4744 0.4744 1.0971 1.0971 0.7677
0.7677 0.9169 0.8414 0.8414 0.7704 0.7704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.72269074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81167859
PAW double counting = 19112.29077516 -18967.83882305
entropy T*S EENTRO = 0.05088006
eigenvalues EBANDS = -2135.02300410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10809703 eV
energy without entropy = -382.15897709 energy(sigma->0) = -382.12505705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2160874E-04 (-0.1161305E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1304779 magnetization
Broyden mixing:
rms(total) = 0.84920E-04 rms(broyden)= 0.84795E-04
rms(prec ) = 0.96233E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
8.7303 6.3280 4.0656 2.5868 2.4019 1.8385 1.8385 1.2733 1.2733 1.2969
1.2969 1.3126 0.9764 0.9764 1.1309 1.1309 0.2661 0.4744 0.4744 0.7676
0.7676 0.8585 0.8585 0.8874 0.8874 0.7841 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.72781322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81164037
PAW double counting = 19112.31653589 -18967.86455985
entropy T*S EENTRO = 0.05087828
eigenvalues EBANDS = -2135.01788716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10811863 eV
energy without entropy = -382.15899692 energy(sigma->0) = -382.12507806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1557227E-04 (-0.6363367E-07)
number of electron 183.9999905 magnetization
augmentation part 6.1304741 magnetization
Broyden mixing:
rms(total) = 0.41898E-04 rms(broyden)= 0.41860E-04
rms(prec ) = 0.49523E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
8.7933 6.6293 4.2086 2.5713 2.5713 1.7297 1.7297 1.3169 1.3169 1.2602
1.2602 1.3637 1.2972 1.2972 0.9702 0.9702 0.2661 0.4744 0.4744 0.7677
0.7677 0.9576 0.9576 0.8537 0.8537 0.8807 0.7810 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.73366623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81176846
PAW double counting = 19112.32094424 -18967.86899858
entropy T*S EENTRO = 0.05087995
eigenvalues EBANDS = -2135.01214910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10813421 eV
energy without entropy = -382.15901416 energy(sigma->0) = -382.12509419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5189384E-05 (-0.3291098E-07)
number of electron 183.9999905 magnetization
augmentation part 6.1304741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.08138146
-Hartree energ DENC = -21959.73516094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81180729
PAW double counting = 19112.37900743 -18967.92707677
entropy T*S EENTRO = 0.05088038
eigenvalues EBANDS = -2135.01068384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10813940 eV
energy without entropy = -382.15901978 energy(sigma->0) = -382.12509952
--------------------------------------------------------------------------------------------------------
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 -57.5530 2 -57.3925 3 -57.9422 4 -57.6168 5 -57.6852
6 -58.0481 7 -93.0332 8 -93.4956 9 -93.0345 10 -92.6666
11 -92.7216 12 -93.2386 13 -93.5950 14 -93.1258 15 -92.7927
16 -92.7462 17 -79.3363 18 -79.6759 19 -80.4061 20 -80.2216
21 -79.6496 22 -79.8424 23 -80.5169 24 -80.3041 25 -71.9620
26 -72.1301 27 -72.4198 28 -71.8997 29 -72.1169 30 -72.2593
31 -41.6696 32 -41.5773 33 -43.3876 34 -41.1864 35 -41.1440
36 -41.2506 37 -41.7411 38 -41.7746 39 -41.7078 40 -44.7379
41 -44.6740 42 -39.7169 43 -39.7020 44 -39.7190 45 -39.7227
46 -39.6648 47 -39.7454 48 -42.8410 49 -42.8668 50 -42.7094
51 -42.7609 52 -41.7608 53 -41.6959 54 -43.5863 55 -42.1937
56 -41.7209 57 -41.6476 58 -41.8426 59 -41.8658 60 -41.8228
61 -44.8332 62 -44.7463 63 -39.9232 64 -39.8156 65 -39.8231
66 -39.7980 67 -39.7503 68 -39.7790 69 -42.8766 70 -42.8892
71 -42.9803 72 -42.9992
E-fermi : -5.1341 XC(G=0): -1.0146 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0711 2.00000
2 -24.9853 2.00000
3 -24.5257 2.00000
4 -24.4293 2.00000
5 -24.2043 2.00000
6 -24.0300 2.00000
7 -23.6926 2.00000
8 -23.4970 2.00000
9 -20.7753 2.00000
10 -20.4669 2.00000
11 -20.3027 2.00000
12 -20.2737 2.00000
13 -19.5861 2.00000
14 -19.5143 2.00000
15 -17.4184 2.00000
16 -17.1996 2.00000
17 -17.0701 2.00000
18 -16.6689 2.00000
19 -16.5508 2.00000
20 -16.2437 2.00000
21 -13.7596 2.00000
22 -13.5711 2.00000
23 -13.3993 2.00000
24 -13.2107 2.00000
25 -12.8932 2.00000
26 -12.7329 2.00000
27 -12.5783 2.00000
28 -12.4911 2.00000
29 -12.3085 2.00000
30 -12.1488 2.00000
31 -11.7280 2.00000
32 -11.6418 2.00000
33 -11.3931 2.00000
34 -11.2837 2.00000
35 -11.2627 2.00000
36 -11.0613 2.00000
37 -10.6266 2.00000
38 -10.5399 2.00000
39 -10.2636 2.00000
40 -10.1919 2.00000
41 -10.1718 2.00000
42 -9.9383 2.00000
43 -9.8862 2.00000
44 -9.8660 2.00000
45 -9.7579 2.00000
46 -9.7219 2.00000
47 -9.6884 2.00000
48 -9.5395 2.00000
49 -9.4755 2.00000
50 -9.4303 2.00000
51 -9.3595 2.00000
52 -9.2833 2.00000
53 -9.1636 2.00000
54 -9.0704 2.00000
55 -9.0423 2.00000
56 -8.9025 2.00000
57 -8.8491 2.00000
58 -8.7095 2.00000
59 -8.6495 2.00000
60 -8.6078 2.00000
61 -8.5430 2.00000
62 -8.4626 2.00000
63 -8.1930 2.00000
64 -8.1729 2.00000
65 -8.1199 2.00000
66 -8.0246 2.00000
67 -7.8990 2.00000
68 -7.8837 2.00000
69 -7.7829 2.00000
70 -7.7637 2.00000
71 -7.5771 2.00000
72 -7.4702 2.00000
73 -7.4137 2.00000
74 -7.3268 2.00000
75 -7.2278 2.00000
76 -7.1244 2.00000
77 -7.0111 2.00000
78 -6.9775 2.00000
79 -6.9063 2.00000
80 -6.8789 2.00000
81 -6.8163 2.00000
82 -6.7206 2.00000
83 -6.6860 2.00000
84 -6.5226 2.00000
85 -6.2240 2.00000
86 -6.0337 2.00000
87 -5.9108 2.00000
88 -5.8662 2.00000
89 -5.3542 2.06531
90 -5.3338 2.04987
91 -5.3039 2.00305
92 -5.2640 1.88177
93 -0.8510 -0.00000
94 -0.7418 -0.00000
95 -0.4207 -0.00000
96 -0.2692 -0.00000
97 -0.1789 -0.00000
98 -0.1115 -0.00000
99 -0.0238 -0.00000
100 0.0018 -0.00000
101 0.1648 -0.00000
102 0.2543 0.00000
103 0.2801 0.00000
104 0.3465 0.00000
105 0.3836 0.00000
106 0.4218 0.00000
107 0.5250 0.00000
108 0.5742 0.00000
109 0.5978 0.00000
110 0.6311 0.00000
111 0.6773 0.00000
112 0.6851 0.00000
113 0.7042 0.00000
114 0.7159 0.00000
115 0.7405 0.00000
116 0.8025 0.00000
117 0.8132 0.00000
118 0.8408 0.00000
119 0.8649 0.00000
120 0.8777 0.00000
121 0.9090 0.00000
122 0.9380 0.00000
123 0.9669 0.00000
124 1.0557 0.00000
125 1.0676 0.00000
126 1.0911 0.00000
127 1.1183 0.00000
128 1.1356 0.00000
129 1.1723 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.237 -3.064 0.101 0.204 -0.038 0.015 0.032 -0.006
-3.064 1.325 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4820.91229 4824.29769 5959.85878 752.44258 -480.33043 1175.15351
Hartree 6742.95071 6962.42323 8254.35853 650.76092 -405.53807 1131.82396
E(xc) -724.03937 -724.71992 -724.44132 0.27484 -0.29387 0.18041
Local -13551.25079-13777.42958-16187.66590 -1397.15813 862.49724 -2309.85497
n-local -63.40183 -60.32032 -63.02870 -0.51343 -0.28185 -3.43196
augment 10.71118 10.04789 10.01073 -0.30115 1.44862 0.08718
Kinetic 2747.06192 2743.15893 2728.26895 -4.15225 22.32468 7.52906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2931417 -9.7793460 -9.8761865 1.3533824 -0.1736852 1.4871844
in kB -0.7642638 -1.7409163 -1.7581558 0.2409287 -0.0309194 0.2647481
external PRESSURE = -1.4211120 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.106E+03 -.104E+03 0.295E+02 0.103E+03 -.116E+01 0.138E+01 0.329E+01 0.474E-04 -.320E-04 0.595E-04
0.652E+02 0.184E+03 0.286E+02 -.649E+02 -.181E+03 -.283E+02 -.297E+00 -.303E+01 -.266E+00 0.652E-04 0.100E-04 0.419E-04
0.160E+03 0.112E+03 0.249E+02 -.158E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.252E+00 0.333E-04 0.174E-04 0.229E-04
-.144E+03 -.366E+02 -.104E+03 0.141E+03 0.367E+02 0.102E+03 0.289E+01 0.530E-01 0.263E+01 -.607E-05 -.288E-04 0.214E-04
0.374E+02 -.878E+02 -.118E+03 -.348E+02 0.875E+02 0.116E+03 -.472E+01 0.735E+00 0.130E-01 0.487E-04 -.240E-05 0.748E-04
0.485E+02 -.157E+03 -.626E+02 -.463E+02 0.155E+03 0.613E+02 -.223E+01 0.160E+01 0.126E+01 -.135E-04 -.888E-04 0.822E-04
0.927E+02 0.553E+02 -.154E+00 -.948E+02 -.571E+02 -.140E+01 0.208E+01 0.179E+01 0.152E+01 0.161E-03 0.176E-04 0.976E-04
0.123E+03 0.230E+02 -.216E+02 -.123E+03 -.259E+02 0.232E+02 0.132E+00 0.286E+01 -.165E+01 0.359E-04 -.104E-04 0.793E-04
-.527E+01 -.159E+03 0.261E+02 0.683E+01 0.162E+03 -.275E+02 -.168E+01 -.247E+01 0.141E+01 -.111E-03 -.172E-03 0.129E-03
-.239E+02 0.112E+03 0.772E+02 0.252E+02 -.111E+03 -.788E+02 -.162E+01 -.215E+01 0.146E+01 -.181E-03 -.783E-04 0.562E-04
0.314E+02 0.166E+03 -.831E+02 -.316E+02 -.168E+03 0.845E+02 0.112E+00 0.200E+01 -.112E+01 -.714E-04 0.146E-03 -.986E-05
-.617E+02 -.569E+02 -.371E+02 0.602E+02 0.602E+02 0.397E+02 0.319E+01 -.333E+01 -.317E+01 0.102E-03 -.204E-03 0.637E-04
-.489E+02 -.945E+02 -.549E+02 0.469E+02 0.941E+02 0.575E+02 0.199E+01 0.465E+00 -.273E+01 0.429E-05 -.100E-03 0.357E-04
-.224E+03 0.106E+03 0.527E+02 0.226E+03 -.108E+03 -.541E+02 -.192E+01 0.226E+01 0.147E+01 -.576E-04 0.214E-03 0.113E-03
0.424E+02 0.111E+03 0.945E+02 -.442E+02 -.112E+03 -.962E+02 0.178E+01 0.693E+00 0.180E+01 -.158E-03 0.240E-03 0.163E-03
0.565E+02 0.123E+03 -.109E+03 -.580E+02 -.123E+03 0.111E+03 0.175E+01 0.665E-01 -.147E+01 0.344E-04 0.407E-04 -.546E-04
-.735E+02 -.654E+02 0.264E+03 0.110E+03 0.627E+02 -.274E+03 -.360E+02 0.259E+01 0.104E+02 0.102E-03 -.755E-04 0.445E-04
0.924E+02 -.559E+02 -.104E+03 -.992E+02 0.532E+02 0.122E+03 0.685E+01 0.269E+01 -.178E+02 0.819E-04 -.118E-03 0.204E-03
0.740E+02 -.111E+03 0.244E+03 -.402E+02 0.103E+03 -.242E+03 -.338E+02 0.872E+01 -.173E+01 0.266E-04 -.930E-04 0.254E-04
0.243E+03 -.228E+03 -.517E+02 -.227E+03 0.262E+03 0.430E+02 -.159E+02 -.332E+02 0.863E+01 0.436E-04 -.987E-04 0.971E-04
-.562E+02 0.112E+02 0.307E+03 0.419E+02 -.401E+02 -.325E+03 0.141E+02 0.290E+02 0.186E+02 0.532E-04 -.211E-04 -.920E-04
-.236E+03 0.482E+02 -.809E+02 0.242E+03 -.466E+02 0.954E+02 -.530E+01 -.151E+01 -.145E+02 0.690E-04 -.717E-04 0.842E-04
-.946E+02 -.126E+03 0.255E+03 0.840E+02 0.934E+02 -.260E+03 0.107E+02 0.326E+02 0.549E+01 0.613E-06 -.127E-03 -.672E-04
-.318E+03 -.176E+03 -.270E+02 0.344E+03 0.162E+03 0.366E+01 -.264E+02 0.139E+02 0.234E+02 -.819E-04 -.160E-03 0.252E-04
0.223E+02 0.541E+02 -.141E+02 -.226E+02 -.553E+02 0.151E+02 -.954E-01 0.114E+01 -.103E+01 -.245E-03 -.782E-04 0.245E-03
0.108E+03 0.423E+02 -.209E+03 -.107E+03 -.577E+02 0.212E+03 -.110E+01 0.153E+02 -.316E+01 -.255E-04 -.504E-04 -.738E-04
0.612E+02 -.129E+03 0.946E+02 -.753E+02 0.134E+03 -.100E+03 0.159E+02 -.110E+01 0.641E+01 -.233E-04 -.553E-04 0.700E-04
-.624E+02 0.142E+03 0.219E+01 0.614E+02 -.143E+03 -.197E+01 0.891E+00 0.837E+00 -.439E+00 -.122E-04 0.140E-03 0.163E-03
-.828E+02 0.849E+02 -.218E+03 0.693E+02 -.903E+02 0.224E+03 0.132E+02 0.532E+01 -.575E+01 -.382E-04 0.352E-04 -.775E-04
-.809E+02 0.190E+03 0.104E+03 0.672E+02 -.191E+03 -.110E+03 0.138E+02 0.123E+01 0.596E+01 0.761E-04 0.114E-03 0.133E-03
0.457E+02 0.278E+02 -.719E+02 -.473E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.885E-05 0.145E-05 0.174E-04
0.110E+02 -.738E+02 -.428E+02 -.986E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.798E-05 -.171E-04 0.176E-04
0.473E+02 -.463E+02 0.778E+02 -.535E+02 0.496E+02 -.818E+02 0.616E+01 -.335E+01 0.395E+01 0.585E-04 -.321E-04 0.232E-04
0.285E+02 0.635E+02 -.495E+02 -.292E+02 -.657E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.206E-04 0.506E-05 0.300E-05
-.341E+02 0.603E+02 0.342E+02 0.387E+02 -.622E+02 -.362E+02 -.466E+01 0.189E+01 0.197E+01 0.582E-05 -.629E-06 0.166E-04
0.511E+02 0.585E+02 0.413E+02 -.550E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.212E-04 -.145E-05 0.913E-05
0.732E+02 0.144E+02 0.469E+02 -.771E+02 -.138E+02 -.505E+02 0.389E+01 -.550E+00 0.367E+01 -.255E-04 0.724E-05 -.323E-04
0.581E+02 0.406E+02 -.475E+02 -.603E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.134E-04 -.613E-05 0.518E-04
0.443E+01 0.677E+02 0.278E+02 -.118E+01 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.351E-04 -.278E-04 -.147E-04
0.658E+02 -.602E+02 0.935E+02 -.704E+02 0.642E+02 -.992E+02 0.459E+01 -.401E+01 0.568E+01 -.182E-04 0.738E-05 -.359E-04
0.115E+03 0.267E+00 -.451E+02 -.122E+03 -.215E+01 0.485E+02 0.737E+01 0.187E+01 -.338E+01 -.122E-04 -.117E-04 0.291E-04
-.744E+01 -.348E+02 0.502E+02 0.845E+01 0.357E+02 -.531E+02 -.103E+01 -.883E+00 0.287E+01 -.922E-05 -.127E-04 0.960E-05
0.122E+02 -.634E+02 -.280E+02 -.123E+02 0.658E+02 0.299E+02 0.749E-01 -.243E+01 -.188E+01 -.783E-05 -.337E-04 0.224E-04
-.399E+01 0.405E+02 -.968E+01 0.535E+01 -.423E+02 0.111E+02 -.146E+01 0.203E+01 -.159E+01 -.238E-04 -.146E-04 0.894E-05
-.154E+01 0.242E+02 0.608E+02 0.170E+01 -.252E+02 -.643E+02 -.232E+00 0.689E+00 0.310E+01 -.213E-04 -.139E-04 -.593E-05
0.291E+02 0.608E+02 -.244E+01 -.311E+02 -.628E+02 0.120E+01 0.194E+01 0.205E+01 0.123E+01 0.109E-04 0.366E-04 0.170E-04
-.122E+02 0.452E+02 -.347E+02 0.147E+02 -.466E+02 0.360E+02 -.245E+01 0.146E+01 -.125E+01 -.455E-04 0.327E-04 -.192E-04
0.884E+02 -.189E+02 -.271E+02 -.951E+02 0.212E+02 0.260E+02 0.675E+01 -.223E+01 0.112E+01 0.188E-04 -.109E-05 -.933E-05
-.166E+02 -.431E+02 -.805E+02 0.200E+02 0.473E+02 0.852E+02 -.338E+01 -.420E+01 -.474E+01 -.117E-04 0.142E-05 -.259E-04
-.319E+02 -.371E+02 0.665E+02 0.352E+02 0.384E+02 -.695E+02 -.478E+01 -.198E+01 0.340E+01 0.123E-04 0.102E-04 -.229E-04
0.171E+02 -.541E+02 -.553E+02 -.176E+02 0.558E+02 0.580E+02 -.110E+01 -.269E+01 -.492E+01 -.154E-04 0.720E-05 0.305E-04
-.237E+02 -.121E+02 -.865E+02 0.232E+02 0.122E+02 0.917E+02 0.578E+00 -.101E+00 -.519E+01 -.727E-05 -.238E-05 0.492E-05
-.970E+02 0.154E+02 -.768E+01 0.102E+03 -.172E+02 0.682E+01 -.494E+01 0.185E+01 0.846E+00 -.187E-04 -.759E-05 -.503E-06
-.392E+02 -.637E+02 0.760E+02 0.421E+02 0.703E+02 -.788E+02 -.297E+01 -.674E+01 0.282E+01 0.194E-05 -.978E-05 -.170E-04
0.130E+02 -.601E+01 -.890E+02 -.135E+02 0.444E+01 0.972E+02 0.795E+00 0.142E+01 -.606E+01 0.233E-05 0.707E-05 0.112E-04
0.197E+02 0.235E+02 -.503E+01 -.208E+02 -.264E+02 0.378E+01 0.264E+01 0.350E+01 0.211E+01 0.200E-04 0.362E-05 0.243E-04
0.369E+02 -.717E+02 -.106E+02 -.383E+02 0.750E+02 0.100E+02 0.226E+01 -.405E+01 0.998E+00 0.755E-05 -.280E-05 0.222E-04
0.101E+02 -.832E+02 0.142E+02 -.103E+02 0.881E+02 -.163E+02 0.169E+00 -.494E+01 0.214E+01 -.412E-05 -.983E-05 0.660E-05
0.289E+01 -.370E+02 -.738E+02 -.266E+01 0.376E+02 0.791E+02 -.231E+00 -.554E+00 -.532E+01 -.242E-05 -.182E-04 0.574E-04
0.608E+02 -.176E+02 -.874E-01 -.656E+02 0.153E+02 -.101E+01 0.473E+01 0.232E+01 0.110E+01 -.256E-04 -.312E-04 0.924E-05
-.370E+02 -.899E+02 0.872E+02 0.391E+02 0.961E+02 -.923E+02 -.205E+01 -.628E+01 0.503E+01 0.525E-05 -.210E-05 -.399E-04
-.388E+02 -.909E+02 -.710E+02 0.391E+02 0.969E+02 0.767E+02 -.341E+00 -.605E+01 -.569E+01 -.808E-05 -.193E-04 0.249E-04
-.499E+02 0.158E+02 0.523E+02 0.506E+02 -.160E+02 -.553E+02 -.730E+00 0.163E+00 0.299E+01 0.128E-04 0.242E-04 0.919E-05
-.744E+02 0.262E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.243E+01 0.845E+00 -.171E+01 -.509E-05 0.110E-04 0.228E-05
0.351E+02 0.484E+02 0.188E+01 -.378E+02 -.498E+02 -.893E+00 0.263E+01 0.133E+01 -.988E+00 -.433E-04 0.133E-04 0.201E-04
0.424E+01 0.391E+01 0.556E+02 -.478E+01 -.215E+01 -.581E+02 0.539E+00 -.178E+01 0.248E+01 -.225E-04 0.347E-04 0.312E-05
0.292E+02 0.762E+00 -.337E+02 -.316E+02 0.132E+01 0.339E+02 0.235E+01 -.203E+01 -.210E+00 0.109E-04 -.541E-05 -.279E-06
0.152E+02 0.607E+02 -.264E+02 -.163E+02 -.636E+02 0.268E+02 0.109E+01 0.287E+01 -.412E+00 0.396E-05 0.222E-04 -.125E-04
-.315E+02 -.572E+02 -.570E+02 0.328E+02 0.641E+02 0.587E+02 -.129E+01 -.688E+01 -.167E+01 -.470E-05 0.151E-04 -.130E-04
-.784E+02 0.585E+02 -.458E+02 0.842E+02 -.627E+02 0.473E+02 -.569E+01 0.419E+01 -.148E+01 0.213E-05 0.618E-05 -.203E-04
-.720E+02 0.128E+02 0.655E+02 0.772E+02 -.112E+02 -.703E+02 -.514E+01 -.152E+01 0.477E+01 0.105E-03 0.517E-04 -.670E-04
-.367E+02 0.846E+02 -.325E+02 0.387E+02 -.900E+02 0.368E+02 -.195E+01 0.539E+01 -.431E+01 0.383E-04 -.724E-04 0.977E-04
-----------------------------------------------------------------------------------------------
0.387E+02 -.561E+02 -.299E+02 -.298E-12 -.426E-13 0.469E-12 -.387E+02 0.561E+02 0.298E+02 0.254E-04 -.747E-03 0.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.70205 10.50697 5.09309 0.016190 -0.002489 -0.014340
8.26156 7.90348 4.35997 0.010983 0.005785 0.009069
4.35540 9.08243 3.61166 0.005032 -0.002382 -0.001105
19.10905 12.80926 7.09431 0.185525 0.129357 0.074594
16.33894 11.68487 7.20335 -2.093941 0.463243 -1.734932
17.60503 15.55213 7.09489 0.002526 -0.041777 0.018507
8.32194 9.76775 4.46610 -0.047725 -0.008924 -0.027027
5.30170 10.67702 3.87807 -0.001684 -0.006924 0.000561
11.06717 10.74876 5.60496 -0.112372 0.073580 0.011792
13.70439 9.45091 5.59437 -0.358958 -1.555286 -0.133539
11.49608 8.41074 7.46991 -0.107275 -0.099632 0.224197
17.92524 11.54162 6.39907 1.696864 -0.053644 -0.644588
19.03348 14.54070 6.42634 0.018656 0.033263 -0.080863
18.82759 8.48065 6.32302 0.015026 -0.074003 0.068943
16.88209 6.44819 5.26756 0.018177 0.117348 0.071797
16.72229 7.37005 8.18699 0.284269 0.004985 0.337435
8.69876 10.43057 2.99872 0.013315 -0.025204 0.009690
9.51837 10.17371 5.53040 0.081305 0.033960 0.027842
6.03651 11.19407 2.46396 0.017875 0.002231 0.022792
4.24092 11.89933 4.28143 0.021342 -0.001328 -0.005750
17.84325 11.69623 4.73293 -0.178543 0.092032 0.491456
18.50881 10.03729 6.74132 -0.042993 0.115095 -0.031047
18.90312 14.32658 4.76634 0.011353 -0.011408 0.038341
20.46053 15.36995 6.65940 -0.001308 0.008329 -0.001667
12.10640 9.49134 6.23632 -0.408716 -0.041558 0.032281
10.62157 9.16605 8.75401 0.033144 -0.045265 -0.070066
14.23411 11.03455 5.59937 1.759605 3.331185 0.768362
17.46921 7.43772 6.60154 -0.023686 -0.060233 -0.215631
17.78873 7.74568 9.49894 -0.228336 -0.028782 -0.193353
17.93184 5.19911 4.70946 0.050492 -0.051395 -0.034220
6.35434 9.93467 5.97024 -0.002851 -0.002461 0.001296
6.93752 11.52328 5.45579 0.002383 0.008111 -0.001049
7.93253 10.83116 2.53787 -0.018692 0.009514 -0.015080
8.10710 7.44433 5.34814 -0.000723 -0.002903 -0.004892
9.21345 7.52343 3.95857 -0.003753 -0.006087 0.003100
7.45851 7.56137 3.68979 -0.005625 0.000893 -0.003402
3.56004 9.20595 2.86100 -0.005708 0.003334 -0.005248
3.88966 8.72726 4.54455 -0.001176 0.003925 -0.001560
5.02798 8.28640 3.25746 -0.005743 0.001155 0.001093
5.48226 11.65511 1.81566 -0.021775 0.017088 -0.019433
3.39009 11.65254 4.67274 -0.024410 -0.014488 0.014749
11.55493 11.15086 4.25830 -0.023899 -0.017278 -0.016419
11.03031 11.92827 6.52251 0.016805 -0.038562 -0.020398
14.45908 8.42087 6.40415 -0.097676 0.235740 -0.180047
13.80554 9.11141 4.16540 -0.077464 -0.330453 -0.379108
10.55036 7.42519 6.86999 0.009706 0.005092 -0.004719
12.67974 7.72364 8.06258 -0.012461 0.011414 -0.023782
9.67280 9.49446 8.59015 -0.002611 0.003579 -0.003000
11.10167 9.77268 9.41438 0.000126 0.013880 0.009491
15.07066 11.35732 5.01906 -1.508604 -0.704493 0.378996
14.45429 11.52333 6.55098 -1.572437 -0.993823 -2.211714
18.97805 12.83955 8.19216 0.014983 -0.011688 -0.081550
20.12735 12.43509 6.91049 0.167156 0.027287 -0.012968
18.21935 12.54691 4.40647 -0.101377 -0.131026 0.090756
16.22561 11.46298 8.21685 0.271048 -0.144222 2.099415
15.70185 10.88227 6.69964 1.538948 0.530285 0.862380
15.78487 12.65511 6.95678 0.808103 -0.799907 0.410265
17.58233 16.56016 6.65447 0.003074 0.013180 -0.010883
17.66674 15.66172 8.18932 -0.002280 0.004363 -0.005438
16.64280 15.06814 6.86737 0.006837 0.015675 0.003375
19.14413 15.07534 4.19799 -0.000657 -0.004611 0.000813
20.47129 16.07053 7.32873 0.001736 0.010794 0.003789
19.17409 8.37908 4.87314 -0.003988 0.003571 -0.016658
20.00330 8.07277 7.14656 -0.002714 0.017825 -0.013281
15.62850 5.81207 5.76151 -0.004012 -0.010312 0.002604
16.63620 7.31010 4.07495 0.002992 -0.013762 0.026936
15.61662 8.35694 8.29177 -0.027467 0.049520 0.084063
16.21176 5.98214 8.37014 -0.024230 -0.021252 -0.009307
17.98115 8.71843 9.72309 0.021722 -0.007971 0.004444
18.59614 7.16259 9.69566 0.074211 -0.025852 0.024008
18.67075 5.41969 4.04553 -0.016089 0.000229 0.004101
18.21844 4.44320 5.32739 -0.007552 -0.005459 -0.005271
-----------------------------------------------------------------------------------
total drift: -0.002300 -0.019477 -0.017746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.1081393964 eV
energy without entropy= -382.1590197771 energy(sigma->0) = -382.12509952
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.499 0.013 2.186
5 0.682 1.536 0.017 2.236
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.948
9 0.678 0.959 0.265 1.901
10 0.686 1.023 0.265 1.974
11 0.679 0.983 0.237 1.898
12 0.669 0.980 0.346 1.995
13 0.672 0.958 0.317 1.948
14 0.674 0.966 0.275 1.915
15 0.679 0.979 0.235 1.894
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.938 0.010 4.191
22 1.234 2.978 0.004 4.216
23 1.242 2.952 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.975 2.206 0.006 3.186
26 0.963 2.235 0.014 3.212
27 0.980 2.194 0.013 3.187
28 0.974 2.196 0.006 3.176
29 0.961 2.237 0.014 3.212
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.150
45 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.149 0.003 0.000 0.152
51 0.145 0.003 0.000 0.148
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.172 0.003 0.000 0.175
56 0.153 0.003 0.000 0.156
57 0.155 0.002 0.000 0.156
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.07 92.00
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 734.531
User time (sec): 655.755
System time (sec): 78.777
Elapsed time (sec): 736.444
Maximum memory used (kb): 1304872.
Average memory used (kb): N/A
Minor page faults: 403619
Major page faults: 0
Voluntary context switches: 13258