iterations/neb0_image09_iter11_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:32:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.641 0.472- 53 1.10 52 1.10 12 1.84 13 1.85
5 0.546 0.586 0.482- 56 1.08 57 1.08 55 1.11 12 1.83
6 0.587 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.278 0.488 0.298- 17 1.65 18 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 0.456 0.470 0.372- 45 1.46 44 1.49 25 1.71 27 1.80
11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.600 0.578 0.426- 22 1.63 21 1.66 5 1.83 4 1.84
13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.562 0.323 0.351- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.369 0.546- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.290 0.521 0.200- 33 0.98 7 1.65
18 0.318 0.509 0.369- 9 1.65 7 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.316- 54 0.99 12 1.66
22 0.617 0.502 0.449- 12 1.63 14 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.443- 62 0.97 13 1.67
25 0.403 0.474 0.417- 10 1.71 11 1.75 9 1.75
26 0.354 0.458 0.584- 48 1.02 49 1.02 11 1.72
27 0.472 0.556 0.368- 51 0.99 50 1.00 10 1.80
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.10
33 0.265 0.542 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.113 0.583 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.49
44 0.482 0.422 0.427- 10 1.49
45 0.460 0.454 0.277- 10 1.46
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.500 0.567 0.336- 27 1.00
51 0.476 0.576 0.428- 27 0.99
52 0.632 0.642 0.545- 4 1.10
53 0.671 0.622 0.460- 4 1.10
54 0.607 0.627 0.293- 21 0.99
55 0.542 0.574 0.554- 5 1.11
56 0.530 0.543 0.452- 5 1.08
57 0.527 0.631 0.465- 5 1.08
58 0.586 0.828 0.443- 6 1.10
59 0.589 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.50
64 0.666 0.404 0.476- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.558- 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 0.269- 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)
0.223731890 0.525301320 0.340033930
0.275723640 0.395134290 0.291214390
0.145504780 0.454054240 0.241297960
0.637255930 0.640909470 0.472459230
0.545763640 0.586481200 0.481996960
0.586518780 0.777616360 0.472478340
0.277695530 0.488343550 0.298274170
0.177050830 0.533772000 0.259041050
0.369137210 0.537498240 0.374112060
0.455643930 0.469666480 0.371584120
0.383358520 0.420315520 0.499079510
0.599642730 0.577532960 0.425666210
0.634185120 0.727134070 0.427757560
0.627271060 0.423941830 0.421120850
0.562484380 0.322512390 0.350780790
0.557315050 0.368510520 0.545788950
0.290269430 0.521374930 0.200425590
0.317650080 0.508732980 0.369266330
0.201560530 0.559715490 0.164839140
0.141700800 0.594850470 0.285985660
0.594014160 0.585064460 0.316288350
0.616639380 0.501976070 0.448729070
0.629816320 0.716322850 0.317227840
0.681665210 0.768616290 0.443408120
0.403229600 0.474297970 0.416696840
0.354405570 0.458208310 0.584010280
0.471646520 0.556178430 0.367950480
0.581980880 0.371893300 0.439315290
0.592554330 0.387286210 0.632383520
0.597424920 0.259940560 0.313343510
0.212141210 0.496669520 0.398520690
0.231594160 0.576120680 0.364225960
0.264737520 0.541507980 0.169673890
0.270565650 0.372136050 0.357042600
0.307437260 0.376078310 0.264467100
0.248941760 0.378013820 0.246531250
0.118987480 0.460255800 0.191245710
0.129978840 0.436316360 0.303506470
0.167918930 0.414255010 0.217700670
0.183042500 0.582723310 0.121554510
0.113312450 0.582523120 0.312092890
0.385404410 0.557447880 0.284425840
0.368034520 0.596257250 0.435305860
0.482139270 0.421850410 0.426736090
0.460471640 0.454472000 0.276829290
0.352015330 0.371181730 0.458582040
0.422995790 0.386118820 0.537953630
0.322761120 0.474641210 0.573210100
0.370352850 0.488569550 0.628152880
0.500114080 0.566566280 0.335863460
0.476004500 0.575680170 0.428090760
0.632269900 0.641962630 0.545277290
0.670978760 0.622013710 0.460144040
0.606799720 0.627119380 0.293499700
0.541563870 0.573531530 0.553600700
0.530266160 0.543332620 0.452361330
0.527319230 0.631206350 0.464701430
0.585751440 0.828086030 0.443061890
0.588557580 0.783153030 0.545419160
0.554433300 0.753508560 0.457313020
0.637806280 0.753808660 0.279323710
0.682047410 0.803617090 0.488048510
0.638800970 0.419030320 0.324303340
0.666456590 0.403747840 0.475912230
0.520635290 0.290654670 0.383566390
0.554211320 0.365554260 0.271232680
0.520321090 0.417943160 0.552855820
0.540040410 0.299105710 0.557503580
0.599053220 0.435951880 0.647714690
0.619641500 0.358156720 0.645975290
0.622007840 0.271050910 0.269151130
0.606923970 0.222199900 0.354574410
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)
0.22373189 0.52530132 0.34003393
0.27572364 0.39513429 0.29121439
0.14550478 0.45405424 0.24129796
0.63725593 0.64090947 0.47245923
0.54576364 0.58648120 0.48199696
0.58651878 0.77761636 0.47247834
0.27769553 0.48834355 0.29827417
0.17705083 0.53377200 0.25904105
0.36913721 0.53749824 0.37411206
0.45564393 0.46966648 0.37158412
0.38335852 0.42031552 0.49907951
0.59964273 0.57753296 0.42566621
0.63418512 0.72713407 0.42775756
0.62727106 0.42394183 0.42112085
0.56248438 0.32251239 0.35078079
0.55731505 0.36851052 0.54578895
0.29026943 0.52137493 0.20042559
0.31765008 0.50873298 0.36926633
0.20156053 0.55971549 0.16483914
0.14170080 0.59485047 0.28598566
0.59401416 0.58506446 0.31628835
0.61663938 0.50197607 0.44872907
0.62981632 0.71632285 0.31722784
0.68166521 0.76861629 0.44340812
0.40322960 0.47429797 0.41669684
0.35440557 0.45820831 0.58401028
0.47164652 0.55617843 0.36795048
0.58198088 0.37189330 0.43931529
0.59255433 0.38728621 0.63238352
0.59742492 0.25994056 0.31334351
0.21214121 0.49666952 0.39852069
0.23159416 0.57612068 0.36422596
0.26473752 0.54150798 0.16967389
0.27056565 0.37213605 0.35704260
0.30743726 0.37607831 0.26446710
0.24894176 0.37801382 0.24653125
0.11898748 0.46025580 0.19124571
0.12997884 0.43631636 0.30350647
0.16791893 0.41425501 0.21770067
0.18304250 0.58272331 0.12155451
0.11331245 0.58252312 0.31209289
0.38540441 0.55744788 0.28442584
0.36803452 0.59625725 0.43530586
0.48213927 0.42185041 0.42673609
0.46047164 0.45447200 0.27682929
0.35201533 0.37118173 0.45858204
0.42299579 0.38611882 0.53795363
0.32276112 0.47464121 0.57321010
0.37035285 0.48856955 0.62815288
0.50011408 0.56656628 0.33586346
0.47600450 0.57568017 0.42809076
0.63226990 0.64196263 0.54527729
0.67097876 0.62201371 0.46014404
0.60679972 0.62711938 0.29349970
0.54156387 0.57353153 0.55360070
0.53026616 0.54333262 0.45236133
0.52731923 0.63120635 0.46470143
0.58575144 0.82808603 0.44306189
0.58855758 0.78315303 0.54541916
0.55443330 0.75350856 0.45731302
0.63780628 0.75380866 0.27932371
0.68204741 0.80361709 0.48804851
0.63880097 0.41903032 0.32430334
0.66645659 0.40374784 0.47591223
0.52063529 0.29065467 0.38356639
0.55421132 0.36555426 0.27123268
0.52032109 0.41794316 0.55285582
0.54004041 0.29910571 0.55750358
0.59905322 0.43595188 0.64771469
0.61964150 0.35815672 0.64597529
0.62200784 0.27105091 0.26915113
0.60692397 0.22219990 0.35457441
position of ions in cartesian coordinates (Angst):
6.71195670 10.50602640 5.10050895
8.27170920 7.90268580 4.36821585
4.36514340 9.08108480 3.61946940
19.11767790 12.81818940 7.08688845
16.37290920 11.72962400 7.22995440
17.59556340 15.55232720 7.08717510
8.33086590 9.76687100 4.47411255
5.31152490 10.67544000 3.88561575
11.07411630 10.74996480 5.61168090
13.66931790 9.39332960 5.57376180
11.50075560 8.40631040 7.48619265
17.98928190 11.55065920 6.38499315
19.02555360 14.54268140 6.41636340
18.81813180 8.47883660 6.31681275
16.87453140 6.45024780 5.26171185
16.71945150 7.37021040 8.18683425
8.70808290 10.42749860 3.00638385
9.52950240 10.17465960 5.53899495
6.04681590 11.19430980 2.47258710
4.25102400 11.89700940 4.28978490
17.82042480 11.70128920 4.74432525
18.49918140 10.03952140 6.73093605
18.89448960 14.32645700 4.75841760
20.44995630 15.37232580 6.65112180
12.09688800 9.48595940 6.25045260
10.63216710 9.16416620 8.76015420
14.14939560 11.12356860 5.51925720
17.45942640 7.43786600 6.58972935
17.77662990 7.74572420 9.48575280
17.92274760 5.19881120 4.70015265
6.36423630 9.93339040 5.97781035
6.94782480 11.52241360 5.46338940
7.94212560 10.83015960 2.54510835
8.11696950 7.44272100 5.35563900
9.22311780 7.52156620 3.96700650
7.46825280 7.56027640 3.69796875
3.56962440 9.20511600 2.86868565
3.89936520 8.72632720 4.55259705
5.03756790 8.28510020 3.26551005
5.49127500 11.65446620 1.82331765
3.39937350 11.65046240 4.68139335
11.56213230 11.14895760 4.26638760
11.04103560 11.92514500 6.52958790
14.46417810 8.43700820 6.40104135
13.81414920 9.08944000 4.15243935
10.56045990 7.42363460 6.87873060
12.68987370 7.72237640 8.06930445
9.68283360 9.49282420 8.59815150
11.11058550 9.77139100 9.42229320
15.00342240 11.33132560 5.03795190
14.28013500 11.51360340 6.42136140
18.96809700 12.83925260 8.17915935
20.12936280 12.44027420 6.90216060
18.20399160 12.54238760 4.40249550
16.24691610 11.47063060 8.30401050
15.90798480 10.86665240 6.78541995
15.81957690 12.62412700 6.97052145
17.57254320 16.56172060 6.64592835
17.65672740 15.66306060 8.18128740
16.63299900 15.07017120 6.85969530
19.13418840 15.07617320 4.18985565
20.46142230 16.07234180 7.32072765
19.16402910 8.38060640 4.86455010
19.99369770 8.07495680 7.13868345
15.61905870 5.81309340 5.75349585
16.62633960 7.31108520 4.06849020
15.60963270 8.35886320 8.29283730
16.20121230 5.98211420 8.36255370
17.97159660 8.71903760 9.71572035
18.58924500 7.16313440 9.68962935
18.66023520 5.42101820 4.03726695
18.20771910 4.44399800 5.31861615
--------------------------------------------------------------------------------------------------------
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 563035. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8003. 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 2403
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1455279E+04 (-0.4428305E+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 = 15604.57945364
-Hartree energ DENC = -21113.83920735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96662518
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00786481
eigenvalues EBANDS = -1106.26988167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1455.27907718 eV
energy without entropy = 1455.28694198 energy(sigma->0) = 1455.28169878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1219145E+04 (-0.1143759E+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 = 15604.57945364
-Hartree energ DENC = -21113.83920735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96662518
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06698506
eigenvalues EBANDS = -2325.48947877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.13432994 eV
energy without entropy = 236.06734489 energy(sigma->0) = 236.11200159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5976961E+03 (-0.5943647E+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 = 15604.57945364
-Hartree energ DENC = -21113.83920735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96662518
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02080993
eigenvalues EBANDS = -2923.13936777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.56173419 eV
energy without entropy = -361.58254411 energy(sigma->0) = -361.56867083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7107479E+02 (-0.7078569E+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 = 15604.57945364
-Hartree energ DENC = -21113.83920735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96662518
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03371366
eigenvalues EBANDS = -2994.22706116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.63652384 eV
energy without entropy = -432.67023751 energy(sigma->0) = -432.64776173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581505E+01 (-0.1578626E+01)
number of electron 183.9999894 magnetization
augmentation part 8.2884966 magnetization
Broyden mixing:
rms(total) = 0.42822E+01 rms(broyden)= 0.42798E+01
rms(prec ) = 0.44420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21113.83920735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96662518
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03415482
eigenvalues EBANDS = -2995.80900762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.21802915 eV
energy without entropy = -434.25218396 energy(sigma->0) = -434.22941409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602541E+02 (-0.1483664E+02)
number of electron 183.9999923 magnetization
augmentation part 6.3894975 magnetization
Broyden mixing:
rms(total) = 0.20937E+01 rms(broyden)= 0.20930E+01
rms(prec ) = 0.21319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21542.75250860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.19592673
PAW double counting = 10168.56697828 -10023.09435151
entropy T*S EENTRO = 0.04247188
eigenvalues EBANDS = -2540.97229800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.19262199 eV
energy without entropy = -388.23509386 energy(sigma->0) = -388.20677928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3479358E+01 (-0.1316115E+01)
number of electron 183.9999927 magnetization
augmentation part 6.1019295 magnetization
Broyden mixing:
rms(total) = 0.10447E+01 rms(broyden)= 0.10445E+01
rms(prec ) = 0.10700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21686.47898388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.35522617
PAW double counting = 15143.51804027 -14998.77937663
entropy T*S EENTRO = 0.03144262
eigenvalues EBANDS = -2401.18077218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.71326440 eV
energy without entropy = -384.74470701 energy(sigma->0) = -384.72374527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1443547E+01 (-0.2433274E+00)
number of electron 183.9999925 magnetization
augmentation part 6.1971183 magnetization
Broyden mixing:
rms(total) = 0.43402E+00 rms(broyden)= 0.43396E+00
rms(prec ) = 0.45263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.2689 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21761.71869336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.33529377
PAW double counting = 17415.45441428 -17270.94022286
entropy T*S EENTRO = 0.03044613
eigenvalues EBANDS = -2328.25211432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26971712 eV
energy without entropy = -383.30016325 energy(sigma->0) = -383.27986583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5386284E+00 (-0.1118909E+00)
number of electron 183.9999925 magnetization
augmentation part 6.1689033 magnetization
Broyden mixing:
rms(total) = 0.11921E+00 rms(broyden)= 0.11909E+00
rms(prec ) = 0.13836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
2.2877 1.1283 0.9609 0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21845.05548667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45841309
PAW double counting = 19115.46572938 -18971.26425515
entropy T*S EENTRO = 0.01733761
eigenvalues EBANDS = -2248.17398618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73108869 eV
energy without entropy = -382.74842630 energy(sigma->0) = -382.73686789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8413070E-01 (-0.1379220E-01)
number of electron 183.9999926 magnetization
augmentation part 6.1595021 magnetization
Broyden mixing:
rms(total) = 0.79278E-01 rms(broyden)= 0.79226E-01
rms(prec ) = 0.96785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
2.2172 1.4346 1.0564 1.0564 0.7533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21864.02850120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93413284
PAW double counting = 19179.03867989 -19034.80673195
entropy T*S EENTRO = 0.04332107
eigenvalues EBANDS = -2229.64901787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64695799 eV
energy without entropy = -382.69027905 energy(sigma->0) = -382.66139834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2323797E-01 (-0.9896663E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1569524 magnetization
Broyden mixing:
rms(total) = 0.79942E-01 rms(broyden)= 0.79789E-01
rms(prec ) = 0.94551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.2702 1.3385 1.0273 1.0273 0.8684 0.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21881.26153968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22583141
PAW double counting = 19172.34323476 -19028.04946406
entropy T*S EENTRO = 0.04024591
eigenvalues EBANDS = -2212.74318760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62372002 eV
energy without entropy = -382.66396593 energy(sigma->0) = -382.63713532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1608906E-01 (-0.8122989E-02)
number of electron 183.9999926 magnetization
augmentation part 6.1572873 magnetization
Broyden mixing:
rms(total) = 0.61748E-01 rms(broyden)= 0.61571E-01
rms(prec ) = 0.75534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.1572 1.7029 1.0365 1.0365 0.9240 0.9240 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21886.95037405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34945291
PAW double counting = 19188.37584224 -19044.07582509
entropy T*S EENTRO = 0.04699496
eigenvalues EBANDS = -2207.17488118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60763096 eV
energy without entropy = -382.65462592 energy(sigma->0) = -382.62329595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2325397E-02 (-0.1949484E-01)
number of electron 183.9999925 magnetization
augmentation part 6.1512526 magnetization
Broyden mixing:
rms(total) = 0.87465E-01 rms(broyden)= 0.87241E-01
rms(prec ) = 0.10056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
2.4183 2.4183 1.1327 1.1327 0.8977 0.6225 0.6225 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21899.21593776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54643280
PAW double counting = 19171.14232389 -19026.81329983
entropy T*S EENTRO = 0.04539698
eigenvalues EBANDS = -2195.13138088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60530557 eV
energy without entropy = -382.65070254 energy(sigma->0) = -382.62043789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2270550E-01 (-0.6963629E-02)
number of electron 183.9999926 magnetization
augmentation part 6.1524986 magnetization
Broyden mixing:
rms(total) = 0.38245E-01 rms(broyden)= 0.38040E-01
rms(prec ) = 0.47292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
2.6634 2.6634 1.0771 1.0771 0.9526 0.9526 0.6346 0.3917 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21918.00055180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82683214
PAW double counting = 19158.57138897 -19014.19508661
entropy T*S EENTRO = 0.04533375
eigenvalues EBANDS = -2176.65167575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58260006 eV
energy without entropy = -382.62793381 energy(sigma->0) = -382.59771131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4688207E-04 (-0.1287752E-02)
number of electron 183.9999926 magnetization
augmentation part 6.1516277 magnetization
Broyden mixing:
rms(total) = 0.24333E-01 rms(broyden)= 0.24286E-01
rms(prec ) = 0.31418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.9609 2.6082 1.0103 1.0103 1.0198 1.0198 0.7963 0.7963 0.3811 0.3811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21928.31716709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96459653
PAW double counting = 19147.45448362 -19003.06273595
entropy T*S EENTRO = 0.04665754
eigenvalues EBANDS = -2166.48964084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58264695 eV
energy without entropy = -382.62930449 energy(sigma->0) = -382.59819946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6357208E-02 (-0.5569306E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1505054 magnetization
Broyden mixing:
rms(total) = 0.15774E-01 rms(broyden)= 0.15686E-01
rms(prec ) = 0.21541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
3.5701 2.5048 1.4255 1.4255 0.9916 0.9916 0.9171 0.7896 0.7896 0.3798
0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21936.71520916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04508014
PAW double counting = 19132.31265888 -18987.91454564
entropy T*S EENTRO = 0.04919419
eigenvalues EBANDS = -2158.18734180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58900415 eV
energy without entropy = -382.63819834 energy(sigma->0) = -382.60540222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1164391E-01 (-0.4726232E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1493605 magnetization
Broyden mixing:
rms(total) = 0.13389E-01 rms(broyden)= 0.13345E-01
rms(prec ) = 0.16504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
4.3266 2.4519 2.4519 1.0320 1.0320 1.1009 1.1009 0.9659 0.6703 0.6703
0.3793 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21947.63423203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.12531219
PAW double counting = 19116.93003150 -18972.52562260
entropy T*S EENTRO = 0.05047383
eigenvalues EBANDS = -2147.36777018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60064806 eV
energy without entropy = -382.65112189 energy(sigma->0) = -382.61747267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8603832E-02 (-0.4991791E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1490746 magnetization
Broyden mixing:
rms(total) = 0.19900E-01 rms(broyden)= 0.19869E-01
rms(prec ) = 0.22248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
4.4491 2.4542 2.4542 1.0227 1.0227 1.0496 1.0496 1.0623 0.6503 0.6503
0.3758 0.3758 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21953.39675412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.15663512
PAW double counting = 19112.23365353 -18967.82903583
entropy T*S EENTRO = 0.05044695
eigenvalues EBANDS = -2141.64535678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60925189 eV
energy without entropy = -382.65969885 energy(sigma->0) = -382.62606754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7500354E-03 (-0.1152889E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1499062 magnetization
Broyden mixing:
rms(total) = 0.12878E-01 rms(broyden)= 0.12868E-01
rms(prec ) = 0.14493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
4.6842 2.4435 2.4435 1.0434 1.0434 1.0797 1.0797 1.0027 0.7015 0.7015
0.3792 0.3792 0.4491 0.4491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21954.00557796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.15764904
PAW double counting = 19112.19911031 -18967.79356623
entropy T*S EENTRO = 0.05086641
eigenvalues EBANDS = -2141.03964273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61000193 eV
energy without entropy = -382.66086833 energy(sigma->0) = -382.62695740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3088576E-02 (-0.5006685E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1499521 magnetization
Broyden mixing:
rms(total) = 0.10699E-01 rms(broyden)= 0.10684E-01
rms(prec ) = 0.12055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
5.2836 2.4408 2.4408 1.3559 1.3559 0.9992 0.9992 1.1213 0.9826 0.6299
0.6299 0.5862 0.5862 0.3795 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21955.19730214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.16227386
PAW double counting = 19114.94441637 -18970.53833033
entropy T*S EENTRO = 0.05114895
eigenvalues EBANDS = -2139.85645645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61309050 eV
energy without entropy = -382.66423946 energy(sigma->0) = -382.63014016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7492136E-02 (-0.5336009E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1497215 magnetization
Broyden mixing:
rms(total) = 0.47667E-02 rms(broyden)= 0.47350E-02
rms(prec ) = 0.56583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
6.0299 2.6393 2.1388 2.1388 1.2091 1.2091 1.0452 1.0452 0.8433 0.8433
0.7213 0.7213 0.5564 0.5564 0.3795 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21957.28588123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.16039696
PAW double counting = 19119.41833914 -18975.01116393
entropy T*S EENTRO = 0.05064933
eigenvalues EBANDS = -2137.77408215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62058264 eV
energy without entropy = -382.67123197 energy(sigma->0) = -382.63746575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5321274E-02 (-0.4238943E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1494550 magnetization
Broyden mixing:
rms(total) = 0.50377E-02 rms(broyden)= 0.50209E-02
rms(prec ) = 0.56315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
6.3566 2.8178 2.1502 2.1502 1.2770 1.2770 1.1222 1.1222 0.9560 0.9560
0.6785 0.6801 0.6801 0.3795 0.3795 0.5623 0.5623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21958.46473060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.15651213
PAW double counting = 19121.15592502 -18976.74787022
entropy T*S EENTRO = 0.05042066
eigenvalues EBANDS = -2136.59732014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62590391 eV
energy without entropy = -382.67632457 energy(sigma->0) = -382.64271080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2744834E-02 (-0.1725375E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1493634 magnetization
Broyden mixing:
rms(total) = 0.33727E-02 rms(broyden)= 0.33677E-02
rms(prec ) = 0.37631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
6.8343 3.3787 2.2088 2.2088 1.2705 1.2705 1.1532 1.1099 1.1099 0.9685
0.8405 0.8405 0.6669 0.6669 0.3795 0.3795 0.5571 0.5571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21958.90957376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.15372467
PAW double counting = 19122.82455475 -18978.41695942
entropy T*S EENTRO = 0.05061292
eigenvalues EBANDS = -2136.15216713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62864875 eV
energy without entropy = -382.67926167 energy(sigma->0) = -382.64551972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2078242E-02 (-0.1285902E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1495020 magnetization
Broyden mixing:
rms(total) = 0.20441E-02 rms(broyden)= 0.20356E-02
rms(prec ) = 0.23074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
7.1911 3.5428 2.2394 2.2394 1.5305 1.5305 0.9366 0.9366 0.9801 0.9801
1.0189 1.0189 0.9292 0.6813 0.6813 0.3795 0.3795 0.5579 0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.26733505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14876269
PAW double counting = 19122.91712778 -18978.50947030
entropy T*S EENTRO = 0.05068662
eigenvalues EBANDS = -2135.79165798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63072699 eV
energy without entropy = -382.68141361 energy(sigma->0) = -382.64762253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1228682E-02 (-0.7229049E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1495443 magnetization
Broyden mixing:
rms(total) = 0.17788E-02 rms(broyden)= 0.17757E-02
rms(prec ) = 0.20256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
7.4727 3.6991 2.3172 2.3172 1.4885 1.4885 1.0631 1.0631 1.1185 1.1185
0.9629 0.9629 0.8503 0.8503 0.6838 0.6838 0.3795 0.3795 0.5584 0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.43321245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14697091
PAW double counting = 19122.27109660 -18977.86315258
entropy T*S EENTRO = 0.05065563
eigenvalues EBANDS = -2135.62547302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63195567 eV
energy without entropy = -382.68261130 energy(sigma->0) = -382.64884088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7397233E-03 (-0.3726775E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1494081 magnetization
Broyden mixing:
rms(total) = 0.11916E-02 rms(broyden)= 0.11836E-02
rms(prec ) = 0.13438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
7.7777 4.2646 2.4582 2.4582 1.5378 1.5378 1.2385 1.2385 0.9763 0.9763
1.0062 1.0062 0.8712 0.8712 0.8693 0.6804 0.6804 0.3795 0.3795 0.5584
0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.52716486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14601006
PAW double counting = 19122.03096802 -18977.62310076
entropy T*S EENTRO = 0.05055558
eigenvalues EBANDS = -2135.53112267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63269540 eV
energy without entropy = -382.68325097 energy(sigma->0) = -382.64954725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5509254E-03 (-0.1892123E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1494326 magnetization
Broyden mixing:
rms(total) = 0.52913E-03 rms(broyden)= 0.52735E-03
rms(prec ) = 0.61765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
8.0630 4.4506 2.5438 2.5438 1.6028 1.6028 1.2747 1.2747 1.0008 1.0008
1.0686 1.0686 0.8956 0.8956 0.9184 0.8489 0.6808 0.6808 0.3795 0.3795
0.5583 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.57141887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14463859
PAW double counting = 19121.97494137 -18977.56712080
entropy T*S EENTRO = 0.05062448
eigenvalues EBANDS = -2135.48607032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63324632 eV
energy without entropy = -382.68387080 energy(sigma->0) = -382.65012115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2332295E-03 (-0.6796083E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1494283 magnetization
Broyden mixing:
rms(total) = 0.48099E-03 rms(broyden)= 0.48053E-03
rms(prec ) = 0.55238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
8.2664 5.0908 2.6146 2.6146 2.0326 1.6677 1.6677 0.9915 0.9915 1.1930
1.0890 1.0890 0.9818 0.9818 0.8727 0.8727 0.7530 0.6774 0.6774 0.3795
0.3795 0.5583 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.61703536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14464927
PAW double counting = 19122.06434160 -18977.65649112
entropy T*S EENTRO = 0.05058920
eigenvalues EBANDS = -2135.44069237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63347955 eV
energy without entropy = -382.68406875 energy(sigma->0) = -382.65034262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2138991E-03 (-0.9517420E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1494315 magnetization
Broyden mixing:
rms(total) = 0.41859E-03 rms(broyden)= 0.41705E-03
rms(prec ) = 0.47079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
8.3494 5.3560 2.7400 2.7400 1.9698 1.6471 1.6471 1.5828 1.0145 1.0145
1.1353 1.1353 0.9347 0.9347 1.0002 0.8855 0.8396 0.8396 0.6794 0.6794
0.3795 0.3795 0.5583 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.63343547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14448497
PAW double counting = 19122.14427669 -18977.73651106
entropy T*S EENTRO = 0.05061921
eigenvalues EBANDS = -2135.42428703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63369345 eV
energy without entropy = -382.68431266 energy(sigma->0) = -382.65056652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8531263E-04 (-0.3218771E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1494358 magnetization
Broyden mixing:
rms(total) = 0.14509E-03 rms(broyden)= 0.14388E-03
rms(prec ) = 0.17389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
8.5885 5.7457 3.2260 2.5027 1.9601 1.9601 1.6491 1.6491 1.0095 1.0095
1.1443 1.1443 0.9802 0.9802 1.0438 0.9659 0.9659 0.3795 0.3795 0.5583
0.5583 0.7632 0.7632 0.6795 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.65022628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14457789
PAW double counting = 19122.09601857 -18977.68821090
entropy T*S EENTRO = 0.05061322
eigenvalues EBANDS = -2135.40771050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63377876 eV
energy without entropy = -382.68439198 energy(sigma->0) = -382.65064984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3744944E-04 (-0.1874534E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1494306 magnetization
Broyden mixing:
rms(total) = 0.20245E-03 rms(broyden)= 0.20191E-03
rms(prec ) = 0.22427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
8.5729 5.9382 3.2441 2.4287 1.9368 1.9368 1.6358 1.6358 1.0205 1.0205
1.2627 1.2627 1.1334 1.1334 0.9397 0.9397 1.0408 0.8110 0.8110 0.8046
0.3795 0.3795 0.5583 0.5583 0.6788 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.65725872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14454158
PAW double counting = 19122.04082811 -18977.63300607
entropy T*S EENTRO = 0.05059946
eigenvalues EBANDS = -2135.40067981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63381621 eV
energy without entropy = -382.68441567 energy(sigma->0) = -382.65068270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2068233E-04 (-0.7594244E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1494256 magnetization
Broyden mixing:
rms(total) = 0.14236E-03 rms(broyden)= 0.14225E-03
rms(prec ) = 0.15947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
8.7577 6.5155 4.0847 2.7568 2.3284 1.9954 1.9954 1.3865 1.3865 1.0222
1.0222 1.2159 1.0950 1.0950 0.9706 0.9706 1.0131 1.0131 0.3795 0.3795
0.5583 0.5583 0.8283 0.7973 0.7973 0.6792 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.65909804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14457242
PAW double counting = 19122.09622098 -18977.68841358
entropy T*S EENTRO = 0.05060249
eigenvalues EBANDS = -2135.39888040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63383689 eV
energy without entropy = -382.68443939 energy(sigma->0) = -382.65070439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1831947E-04 (-0.8898674E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1494272 magnetization
Broyden mixing:
rms(total) = 0.64457E-04 rms(broyden)= 0.63847E-04
rms(prec ) = 0.69678E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6752
8.7753 6.5719 4.0326 2.6514 2.3487 1.9587 1.9587 1.1741 1.1741 1.0233
1.0233 1.2350 1.2350 1.1219 1.1219 1.1014 0.9416 0.9416 0.3795 0.3795
0.5583 0.5583 0.6792 0.6792 0.8414 0.8414 0.8429 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.66721309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14461507
PAW double counting = 19122.07989678 -18977.67209443
entropy T*S EENTRO = 0.05061257
eigenvalues EBANDS = -2135.39083134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63385521 eV
energy without entropy = -382.68446778 energy(sigma->0) = -382.65072607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1610339E-05 (-0.2164658E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1494272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.57945364
-Hartree energ DENC = -21959.66759883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14460236
PAW double counting = 19122.07553350 -18977.66773512
entropy T*S EENTRO = 0.05061365
eigenvalues EBANDS = -2135.39043163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63385682 eV
energy without entropy = -382.68447048 energy(sigma->0) = -382.65072804
--------------------------------------------------------------------------------------------------------
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 -57.5426 2 -57.3846 3 -57.9396 4 -57.6209 5 -57.4643
6 -58.0389 7 -93.0160 8 -93.4871 9 -92.9693 10 -92.7854
11 -92.7169 12 -93.1604 13 -93.6136 14 -93.1879 15 -92.8152
16 -92.7664 17 -79.3175 18 -79.6290 19 -80.3987 20 -80.2160
21 -79.7234 22 -79.9426 23 -80.5409 24 -80.3106 25 -71.9649
26 -72.1572 27 -72.0831 28 -71.9373 29 -72.1524 30 -72.2870
31 -41.6589 32 -41.5651 33 -43.3612 34 -41.1802 35 -41.1386
36 -41.2402 37 -41.7378 38 -41.7726 39 -41.7062 40 -44.7195
41 -44.6604 42 -39.6364 43 -39.6656 44 -39.9963 45 -39.8784
46 -39.6598 47 -39.7841 48 -42.8674 49 -42.8853 50 -42.9162
51 -43.0980 52 -41.8362 53 -41.7956 54 -43.6613 55 -41.3857
56 -41.7595 57 -41.7507 58 -41.8227 59 -41.8546 60 -41.7958
61 -44.8494 62 -44.7567 63 -39.9578 64 -39.8845 65 -39.8449
66 -39.8129 67 -39.7419 68 -39.7853 69 -42.8934 70 -42.8787
71 -43.0203 72 -43.0342
E-fermi : -5.1693 XC(G=0): -1.0145 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0957 2.00000
2 -24.9752 2.00000
3 -24.5489 2.00000
4 -24.4189 2.00000
5 -24.3357 2.00000
6 -23.9997 2.00000
7 -23.8149 2.00000
8 -23.4680 2.00000
9 -20.6560 2.00000
10 -20.5045 2.00000
11 -20.3310 2.00000
12 -20.3159 2.00000
13 -19.6225 2.00000
14 -19.5544 2.00000
15 -17.4158 2.00000
16 -17.1940 2.00000
17 -16.9676 2.00000
18 -16.6623 2.00000
19 -16.5606 2.00000
20 -16.2355 2.00000
21 -13.7968 2.00000
22 -13.5588 2.00000
23 -13.4454 2.00000
24 -13.1959 2.00000
25 -12.8278 2.00000
26 -12.7643 2.00000
27 -12.6081 2.00000
28 -12.4807 2.00000
29 -12.3239 2.00000
30 -12.1003 2.00000
31 -11.7799 2.00000
32 -11.5529 2.00000
33 -11.4331 2.00000
34 -11.2934 2.00000
35 -11.2840 2.00000
36 -11.0650 2.00000
37 -10.6284 2.00000
38 -10.5300 2.00000
39 -10.3276 2.00000
40 -10.1851 2.00000
41 -10.1467 2.00000
42 -9.9009 2.00000
43 -9.8902 2.00000
44 -9.7747 2.00000
45 -9.7536 2.00000
46 -9.7049 2.00000
47 -9.5693 2.00000
48 -9.5320 2.00000
49 -9.4834 2.00000
50 -9.4112 2.00000
51 -9.3723 2.00000
52 -9.2627 2.00000
53 -9.1427 2.00000
54 -9.0630 2.00000
55 -9.0345 2.00000
56 -8.8999 2.00000
57 -8.8918 2.00000
58 -8.7045 2.00000
59 -8.6299 2.00000
60 -8.5972 2.00000
61 -8.5401 2.00000
62 -8.4323 2.00000
63 -8.2243 2.00000
64 -8.1829 2.00000
65 -8.1455 2.00000
66 -8.0276 2.00000
67 -7.9041 2.00000
68 -7.8830 2.00000
69 -7.8232 2.00000
70 -7.7555 2.00000
71 -7.5686 2.00000
72 -7.5104 2.00000
73 -7.4694 2.00000
74 -7.3320 2.00000
75 -7.2665 2.00000
76 -7.1473 2.00000
77 -7.0380 2.00000
78 -6.9824 2.00000
79 -6.9583 2.00000
80 -6.8592 2.00000
81 -6.8120 2.00000
82 -6.7424 2.00000
83 -6.6663 2.00000
84 -6.4946 2.00000
85 -6.1599 2.00000
86 -6.0708 2.00000
87 -5.8818 2.00001
88 -5.7922 2.00010
89 -5.3941 2.06734
90 -5.3633 2.04341
91 -5.3381 2.00103
92 -5.3007 1.88812
93 -0.8381 -0.00000
94 -0.7395 -0.00000
95 -0.4280 -0.00000
96 -0.2688 -0.00000
97 -0.1846 -0.00000
98 -0.1099 -0.00000
99 -0.0217 -0.00000
100 0.0112 -0.00000
101 0.1775 0.00000
102 0.2165 0.00000
103 0.2604 0.00000
104 0.3451 0.00000
105 0.3800 0.00000
106 0.4275 0.00000
107 0.5161 0.00000
108 0.5677 0.00000
109 0.5950 0.00000
110 0.6136 0.00000
111 0.6728 0.00000
112 0.6799 0.00000
113 0.7062 0.00000
114 0.7339 0.00000
115 0.7773 0.00000
116 0.8055 0.00000
117 0.8098 0.00000
118 0.8432 0.00000
119 0.8496 0.00000
120 0.8945 0.00000
121 0.9060 0.00000
122 0.9459 0.00000
123 0.9901 0.00000
124 1.0540 0.00000
125 1.0780 0.00000
126 1.0903 0.00000
127 1.1286 0.00000
128 1.1349 0.00000
129 1.1631 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.009
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.239 -3.065 0.100 0.203 -0.036 0.015 0.032 -0.006
-3.065 1.325 -0.075 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4762.44208 4852.08447 5990.04028 728.91413 -487.82528 1159.89651
Hartree 6703.35373 6984.69081 8271.62106 644.73283 -414.93587 1122.83916
E(xc) -724.54448 -725.03159 -724.90722 0.25112 -0.32179 0.03595
Local -13452.65577-13826.72732-16233.28649 -1369.46574 881.41719 -2286.19294
n-local -65.64714 -62.81764 -63.14036 -1.81575 -0.24676 -2.50909
augment 10.76216 10.13106 9.96870 -0.23894 1.42355 0.01919
Kinetic 2751.20069 2744.74111 2729.50188 -0.59127 22.02797 7.92424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3259980 -10.1663514 -7.4394159 1.7863875 1.5390158 2.0130198
in kB -0.4140735 -1.8098109 -1.3243626 0.3180122 0.2739751 0.3583572
external PRESSURE = -1.1827490 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.296E+02 0.103E+03 -.117E+01 0.136E+01 0.330E+01 0.160E-04 -.716E-05 0.758E-04
0.656E+02 0.184E+03 0.286E+02 -.653E+02 -.181E+03 -.283E+02 -.311E+00 -.306E+01 -.272E+00 0.809E-04 -.364E-04 0.148E-04
0.160E+03 0.112E+03 0.250E+02 -.159E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.250E+00 -.173E-04 0.182E-04 0.926E-05
-.147E+03 -.383E+02 -.105E+03 0.144E+03 0.388E+02 0.103E+03 0.316E+01 -.213E+00 0.241E+01 -.120E-03 0.361E-04 0.146E-05
0.418E+02 -.897E+02 -.124E+03 -.378E+02 0.906E+02 0.124E+03 -.399E+01 -.160E+01 0.686E+00 -.336E-03 0.570E-04 -.196E-03
0.487E+02 -.157E+03 -.624E+02 -.465E+02 0.155E+03 0.612E+02 -.214E+01 0.162E+01 0.123E+01 -.778E-04 -.109E-03 0.693E-04
0.930E+02 0.553E+02 -.537E+00 -.952E+02 -.571E+02 -.104E+01 0.215E+01 0.179E+01 0.160E+01 0.128E-03 0.733E-07 0.425E-04
0.123E+03 0.232E+02 -.214E+02 -.124E+03 -.261E+02 0.231E+02 0.139E+00 0.284E+01 -.165E+01 -.343E-04 0.180E-05 0.612E-04
-.498E+01 -.160E+03 0.253E+02 0.630E+01 0.162E+03 -.269E+02 -.138E+01 -.242E+01 0.151E+01 0.390E-03 0.327E-04 -.338E-04
-.350E+02 0.105E+03 0.775E+02 0.357E+02 -.105E+03 -.788E+02 -.211E+00 0.177E+01 0.119E+01 0.635E-04 0.611E-03 -.138E-04
0.299E+02 0.167E+03 -.844E+02 -.303E+02 -.169E+03 0.856E+02 0.305E+00 0.175E+01 -.111E+01 0.123E-03 0.123E-03 -.238E-03
-.686E+02 -.548E+02 -.370E+02 0.670E+02 0.586E+02 0.396E+02 0.150E+01 -.357E+01 -.226E+01 -.276E-03 0.245E-03 -.170E-03
-.481E+02 -.955E+02 -.542E+02 0.462E+02 0.952E+02 0.569E+02 0.185E+01 0.443E+00 -.268E+01 -.918E-04 -.711E-04 0.220E-04
-.224E+03 0.105E+03 0.523E+02 0.226E+03 -.108E+03 -.538E+02 -.198E+01 0.249E+01 0.149E+01 0.222E-03 0.138E-03 -.226E-03
0.424E+02 0.112E+03 0.947E+02 -.442E+02 -.112E+03 -.964E+02 0.174E+01 0.486E+00 0.166E+01 -.238E-03 -.661E-05 -.178E-03
0.569E+02 0.123E+03 -.107E+03 -.583E+02 -.123E+03 0.109E+03 0.144E+01 -.508E-01 -.216E+01 -.374E-03 0.229E-04 -.175E-03
-.726E+02 -.648E+02 0.264E+03 0.109E+03 0.622E+02 -.275E+03 -.360E+02 0.266E+01 0.104E+02 0.198E-03 -.956E-05 -.170E-04
0.948E+02 -.559E+02 -.104E+03 -.102E+03 0.532E+02 0.122E+03 0.675E+01 0.276E+01 -.177E+02 0.285E-03 0.308E-04 0.945E-05
0.744E+02 -.112E+03 0.244E+03 -.406E+02 0.103E+03 -.242E+03 -.338E+02 0.860E+01 -.175E+01 -.169E-04 -.523E-04 -.645E-04
0.243E+03 -.228E+03 -.518E+02 -.228E+03 0.262E+03 0.432E+02 -.159E+02 -.332E+02 0.860E+01 -.211E-04 -.341E-04 0.119E-03
-.481E+02 0.110E+02 0.307E+03 0.314E+02 -.393E+02 -.326E+03 0.168E+02 0.285E+02 0.183E+02 -.352E-03 0.222E-04 -.113E-03
-.233E+03 0.527E+02 -.800E+02 0.237E+03 -.526E+02 0.948E+02 -.369E+01 -.412E+00 -.147E+02 -.886E-04 0.435E-03 -.228E-03
-.944E+02 -.126E+03 0.256E+03 0.837E+02 0.934E+02 -.262E+03 0.107E+02 0.326E+02 0.558E+01 -.103E-03 -.103E-03 -.100E-03
-.318E+03 -.177E+03 -.268E+02 0.345E+03 0.163E+03 0.353E+01 -.264E+02 0.139E+02 0.233E+02 -.114E-03 -.122E-03 0.695E-04
0.195E+02 0.540E+02 -.177E+02 -.201E+02 -.544E+02 0.196E+02 0.373E+00 0.190E+00 -.197E+01 0.412E-03 0.336E-03 -.198E-03
0.108E+03 0.419E+02 -.211E+03 -.107E+03 -.569E+02 0.214E+03 -.112E+01 0.150E+02 -.302E+01 0.552E-04 0.154E-03 -.136E-03
0.621E+02 -.129E+03 0.103E+03 -.813E+02 0.130E+03 -.114E+03 0.182E+02 -.296E+01 0.104E+02 -.511E-03 0.309E-03 -.310E-03
-.610E+02 0.141E+03 0.217E+01 0.599E+02 -.142E+03 -.170E+01 0.111E+01 0.875E+00 -.477E+00 -.195E-03 0.129E-03 -.321E-03
-.837E+02 0.848E+02 -.218E+03 0.706E+02 -.901E+02 0.224E+03 0.133E+02 0.528E+01 -.567E+01 0.179E-03 0.173E-03 -.754E-04
-.807E+02 0.190E+03 0.104E+03 0.668E+02 -.191E+03 -.110E+03 0.138E+02 0.128E+01 0.602E+01 -.370E-04 -.101E-05 -.325E-04
0.458E+02 0.278E+02 -.719E+02 -.474E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.256E-06 0.293E-05 0.255E-04
0.111E+02 -.738E+02 -.428E+02 -.994E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.694E-05 -.831E-06 0.219E-04
0.473E+02 -.463E+02 0.778E+02 -.534E+02 0.497E+02 -.818E+02 0.613E+01 -.335E+01 0.394E+01 0.290E-04 -.414E-05 -.109E-04
0.286E+02 0.635E+02 -.495E+02 -.293E+02 -.658E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.210E-04 -.101E-04 0.865E-05
-.340E+02 0.604E+02 0.342E+02 0.386E+02 -.623E+02 -.362E+02 -.466E+01 0.190E+01 0.197E+01 0.305E-04 -.119E-04 0.399E-05
0.512E+02 0.585E+02 0.413E+02 -.550E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.169E-04 -.132E-04 -.490E-05
0.733E+02 0.143E+02 0.469E+02 -.771E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.106E-04 0.355E-05 0.339E-05
0.581E+02 0.406E+02 -.475E+02 -.604E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.202E-05 0.130E-04 0.835E-05
0.449E+01 0.677E+02 0.278E+02 -.123E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.400E-06 0.795E-05 -.317E-05
0.658E+02 -.600E+02 0.935E+02 -.704E+02 0.640E+02 -.991E+02 0.457E+01 -.399E+01 0.566E+01 -.119E-04 0.665E-05 -.367E-04
0.115E+03 0.220E+00 -.451E+02 -.122E+03 -.209E+01 0.484E+02 0.735E+01 0.186E+01 -.337E+01 0.151E-04 0.244E-05 0.166E-04
-.683E+01 -.347E+02 0.505E+02 0.785E+01 0.356E+02 -.534E+02 -.107E+01 -.898E+00 0.288E+01 0.103E-03 0.534E-05 0.473E-04
0.124E+02 -.635E+02 -.284E+02 -.125E+02 0.659E+02 0.303E+02 0.654E-01 -.245E+01 -.189E+01 0.758E-04 -.764E-05 -.208E-04
-.516E+01 0.385E+02 -.102E+02 0.681E+01 -.404E+02 0.118E+02 -.162E+01 0.197E+01 -.172E+01 -.693E-04 0.106E-03 -.608E-04
-.267E+01 0.239E+02 0.602E+02 0.289E+01 -.249E+02 -.640E+02 -.360E+00 0.583E+00 0.319E+01 -.322E-05 0.103E-03 0.691E-04
0.292E+02 0.609E+02 -.241E+01 -.311E+02 -.630E+02 0.117E+01 0.194E+01 0.204E+01 0.126E+01 0.154E-04 0.112E-05 -.338E-04
-.126E+02 0.450E+02 -.347E+02 0.151E+02 -.464E+02 0.359E+02 -.246E+01 0.145E+01 -.123E+01 0.552E-05 0.315E-04 -.553E-04
0.884E+02 -.190E+02 -.274E+02 -.952E+02 0.212E+02 0.263E+02 0.674E+01 -.224E+01 0.110E+01 -.200E-04 0.276E-04 -.137E-04
-.166E+02 -.431E+02 -.806E+02 0.199E+02 0.473E+02 0.854E+02 -.336E+01 -.420E+01 -.474E+01 0.231E-04 0.497E-04 -.428E-05
-.415E+02 -.322E+02 0.634E+02 0.486E+02 0.341E+02 -.680E+02 -.641E+01 -.167E+01 0.372E+01 -.275E-03 -.409E-04 0.130E-03
0.127E+02 -.549E+02 -.633E+02 -.120E+02 0.587E+02 0.716E+02 -.100E+01 -.317E+01 -.712E+01 -.504E-04 -.103E-03 -.273E-03
-.232E+02 -.120E+02 -.870E+02 0.226E+02 0.121E+02 0.922E+02 0.689E+00 -.693E-01 -.524E+01 -.320E-04 0.152E-04 -.406E-05
-.976E+02 0.157E+02 -.755E+01 0.103E+03 -.174E+02 0.673E+01 -.497E+01 0.191E+01 0.871E+00 -.291E-04 0.139E-04 -.559E-05
-.393E+02 -.631E+02 0.774E+02 0.422E+02 0.696E+02 -.803E+02 -.302E+01 -.668E+01 0.294E+01 -.720E-04 -.838E-04 0.173E-04
0.131E+02 -.564E+01 -.855E+02 -.133E+02 0.486E+01 0.903E+02 0.705E+00 0.131E+01 -.496E+01 -.536E-04 0.485E-04 -.519E-04
0.247E+02 0.300E+02 -.265E+01 -.278E+02 -.352E+02 0.424E-01 0.245E+01 0.468E+01 0.226E+01 -.140E-03 0.735E-04 -.814E-04
0.398E+02 -.711E+02 -.941E+01 -.429E+02 0.761E+02 0.808E+01 0.283E+01 -.466E+01 0.132E+01 -.622E-04 -.621E-04 -.366E-04
0.102E+02 -.831E+02 0.142E+02 -.103E+02 0.880E+02 -.163E+02 0.174E+00 -.492E+01 0.213E+01 -.133E-04 -.809E-04 0.321E-04
0.296E+01 -.371E+02 -.737E+02 -.274E+01 0.377E+02 0.791E+02 -.225E+00 -.559E+00 -.533E+01 -.179E-04 -.308E-04 -.107E-04
0.610E+02 -.176E+02 -.165E-01 -.657E+02 0.153E+02 -.109E+01 0.475E+01 0.232E+01 0.110E+01 0.126E-04 -.246E-04 0.166E-04
-.368E+02 -.899E+02 0.873E+02 0.389E+02 0.961E+02 -.923E+02 -.204E+01 -.627E+01 0.502E+01 -.206E-04 -.362E-04 -.157E-04
-.389E+02 -.910E+02 -.711E+02 0.392E+02 0.970E+02 0.768E+02 -.347E+00 -.605E+01 -.570E+01 -.175E-04 -.448E-04 0.413E-05
-.497E+02 0.157E+02 0.524E+02 0.504E+02 -.159E+02 -.554E+02 -.722E+00 0.158E+00 0.298E+01 0.342E-04 0.340E-04 -.466E-04
-.744E+02 0.262E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.244E+01 0.842E+00 -.171E+01 0.748E-04 0.801E-05 -.262E-04
0.351E+02 0.483E+02 0.190E+01 -.377E+02 -.497E+02 -.921E+00 0.263E+01 0.133E+01 -.979E+00 -.740E-04 -.231E-05 -.179E-04
0.428E+01 0.377E+01 0.556E+02 -.482E+01 -.201E+01 -.580E+02 0.543E+00 -.178E+01 0.248E+01 -.470E-04 0.454E-04 -.210E-04
0.292E+02 0.371E+00 -.333E+02 -.315E+02 0.165E+01 0.336E+02 0.233E+01 -.202E+01 -.222E+00 -.108E-03 0.782E-04 -.542E-04
0.153E+02 0.606E+02 -.262E+02 -.164E+02 -.635E+02 0.266E+02 0.110E+01 0.286E+01 -.395E+00 -.613E-04 -.502E-04 -.333E-04
-.316E+02 -.569E+02 -.572E+02 0.329E+02 0.637E+02 0.589E+02 -.130E+01 -.681E+01 -.170E+01 0.387E-04 0.226E-03 0.409E-04
-.782E+02 0.580E+02 -.461E+02 0.837E+02 -.621E+02 0.476E+02 -.560E+01 0.409E+01 -.150E+01 0.173E-03 -.950E-04 0.253E-04
-.721E+02 0.126E+02 0.656E+02 0.773E+02 -.110E+02 -.704E+02 -.516E+01 -.155E+01 0.479E+01 0.298E-04 0.202E-04 -.169E-04
-.367E+02 0.846E+02 -.326E+02 0.386E+02 -.900E+02 0.369E+02 -.194E+01 0.540E+01 -.433E+01 0.386E-05 -.194E-04 0.155E-04
-----------------------------------------------------------------------------------------------
0.322E+02 -.546E+02 -.328E+02 -.142E-12 0.156E-12 -.497E-12 -.322E+02 0.545E+02 0.328E+02 -.131E-02 0.252E-02 -.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71196 10.50603 5.10051 -0.000285 -0.005776 -0.000338
8.27171 7.90269 4.36822 -0.004702 -0.004690 0.000400
4.36514 9.08108 3.61947 -0.000978 0.000814 -0.001217
19.11768 12.81819 7.08689 0.556156 0.253471 0.035239
16.37291 11.72962 7.22995 0.058779 -0.660540 0.964927
17.59556 15.55233 7.08718 0.018188 -0.021700 -0.010873
8.33087 9.76687 4.47411 0.024207 0.017266 0.021291
5.31152 10.67544 3.88562 0.014924 -0.006631 0.009717
11.07412 10.74996 5.61168 -0.064409 0.144681 -0.050340
13.66932 9.39333 5.57376 0.467488 1.530928 -0.068939
11.50076 8.40631 7.48619 -0.110662 -0.157504 0.083906
17.98928 11.55066 6.38499 -0.094323 0.238684 0.271675
19.02555 14.54268 6.41636 0.017686 0.127156 -0.049543
18.81813 8.47884 6.31681 0.024714 -0.041414 -0.016032
16.87453 6.45025 5.26171 -0.025256 0.035040 -0.028045
16.71945 7.37021 8.18683 0.025187 -0.045070 0.021669
8.70808 10.42750 3.00638 -0.022042 -0.004157 -0.020770
9.52950 10.17466 5.53899 -0.140662 -0.020867 -0.023080
6.04682 11.19431 2.47259 -0.011332 0.020703 -0.016280
4.25102 11.89701 4.28978 -0.026132 0.000863 0.012469
17.82042 11.70129 4.74433 0.061800 0.157868 0.039928
18.49918 10.03952 6.73094 0.246715 -0.298539 0.003348
18.89449 14.32646 4.75842 0.019701 0.000283 -0.009234
20.44996 15.37233 6.65112 0.039361 0.042926 -0.011500
12.09689 9.48596 6.25045 -0.299635 -0.175996 -0.051805
10.63217 9.16417 8.76015 -0.068050 0.075967 0.117182
14.14940 11.12357 5.51926 -1.060918 -1.736809 -0.553705
17.45943 7.43787 6.58973 -0.022280 0.009753 -0.002837
17.77663 7.74572 9.48575 0.224777 0.009714 0.126801
17.92275 5.19881 4.70015 -0.034502 0.004745 0.002354
6.36424 9.93339 5.97781 -0.000568 0.003540 -0.004164
6.94782 11.52241 5.46339 0.000095 0.001282 -0.004331
7.94213 10.83016 2.54511 0.012791 -0.006908 0.005218
8.11697 7.44272 5.35564 -0.002931 -0.004335 0.006169
9.22312 7.52157 3.96701 -0.000055 -0.001650 -0.000692
7.46825 7.56028 3.69797 0.004003 0.005835 0.002446
3.56962 9.20512 2.86869 0.000012 0.000256 -0.000141
3.89937 8.72633 4.55260 -0.000688 0.004974 -0.004409
5.03757 8.28510 3.26551 -0.003450 -0.004276 -0.001714
5.49127 11.65447 1.82332 0.005863 -0.004724 0.011621
3.39937 11.65046 4.68139 0.011382 -0.005691 -0.001692
11.56213 11.14896 4.26639 -0.051940 -0.034786 -0.034021
11.04104 11.92515 6.52959 0.017525 -0.003797 0.016372
14.46418 8.43701 6.40104 0.025750 0.058929 -0.067016
13.81415 9.08944 4.15244 -0.136521 -0.494738 -0.546797
10.56046 7.42363 6.87873 -0.024104 -0.050258 0.020525
12.68987 7.72238 8.06930 0.004929 0.000814 -0.011046
9.68283 9.49282 8.59815 0.006540 -0.016744 -0.003938
11.11059 9.77139 9.42229 -0.007405 -0.016735 -0.005871
15.00342 11.33133 5.03795 0.620633 0.147266 -0.890979
14.28014 11.51360 6.42136 -0.307546 0.616850 1.171694
18.96810 12.83925 8.17916 0.029543 -0.031608 -0.021938
20.12936 12.44027 6.90216 0.425641 0.123511 0.044404
18.20399 12.54239 4.40250 -0.130909 -0.118412 0.026775
16.24692 11.47063 8.30401 0.569868 0.529226 -0.195322
15.90798 10.86665 6.78542 -0.646244 -0.489451 -0.351051
15.81958 12.62413 6.97052 -0.199365 0.380674 -0.005436
17.57254 16.56172 6.64593 0.014406 -0.031635 0.005418
17.65673 15.66306 8.18129 0.002550 0.001764 0.000805
16.63300 15.07017 6.85970 -0.001875 0.001342 0.000686
19.13419 15.07617 4.18986 -0.012129 -0.027492 0.011184
20.46142 16.07234 7.32073 -0.000301 0.019611 0.004655
19.16403 8.38061 4.86455 -0.001172 0.007688 0.016410
19.99370 8.07496 7.13868 0.016760 0.004902 0.009690
15.61906 5.81309 5.75350 0.011865 -0.002103 0.001615
16.62634 7.31109 4.06849 0.004349 -0.017325 0.024614
15.60963 8.35886 8.29284 0.020161 0.007788 0.053804
16.20121 5.98211 8.36255 0.003401 0.003394 -0.012154
17.97160 8.71904 9.71572 -0.026971 -0.092035 -0.024039
18.58925 7.16313 9.68963 -0.112749 0.081183 -0.023672
18.66024 5.42102 4.03727 0.031017 0.002740 -0.031811
18.20772 4.44400 5.31862 0.014323 -0.040031 0.011763
-----------------------------------------------------------------------------------
total drift: -0.002279 -0.024457 -0.020170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6338568236 eV
energy without entropy= -382.6844704767 energy(sigma->0) = -382.65072804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.514 0.014 2.202
5 0.678 1.537 0.018 2.233
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.679 0.962 0.267 1.908
10 0.685 0.989 0.230 1.903
11 0.680 0.989 0.241 1.909
12 0.669 0.992 0.360 2.020
13 0.672 0.960 0.319 1.952
14 0.674 0.966 0.274 1.914
15 0.679 0.981 0.237 1.896
16 0.680 0.982 0.238 1.900
17 1.244 2.949 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.944 0.010 4.199
22 1.234 2.984 0.005 4.223
23 1.241 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.212 0.006 3.192
26 0.963 2.238 0.014 3.215
27 0.984 2.215 0.017 3.216
28 0.974 2.196 0.006 3.176
29 0.961 2.239 0.014 3.215
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 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.155 0.001 0.000 0.156
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.166 0.004 0.000 0.171
51 0.171 0.005 0.000 0.176
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.163
54 0.147 0.006 0.000 0.153
55 0.158 0.002 0.000 0.160
56 0.167 0.003 0.000 0.170
57 0.166 0.002 0.000 0.168
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.17 55.88 3.06 92.11
total amount of memory used by VASP MPI-rank0 563035. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8003. 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): 728.091
User time (sec): 651.249
System time (sec): 76.843
Elapsed time (sec): 728.300
Maximum memory used (kb): 1303044.
Average memory used (kb): N/A
Minor page faults: 411793
Major page faults: 0
Voluntary context switches: 12813