iterations/neb0_image09_iter46_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 07:48:22
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 0.227 0.525 0.347- 31 1.10 32 1.11 8 1.83 7 1.85
2 0.281 0.394 0.301- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.667 0.648 0.466- 52 1.18 53 1.28 12 2.03 13 2.07
5 0.577 0.575 0.546- 12 1.79
6 0.583 0.776 0.463- 59 1.10 60 1.11 58 1.12 13 1.99
7 0.279 0.486 0.304- 17 1.65 18 1.70 1 1.85 2 1.86
8 0.182 0.533 0.267- 20 1.65 19 1.67 1 1.83 3 1.87
9 0.365 0.529 0.383- 18 1.59 43 1.63 42 1.67 25 1.70
10 0.434 0.450 0.315- 45 1.61 25 1.69
11 0.384 0.416 0.506- 47 1.55 46 1.60 26 1.75 25 1.88
12 0.616 0.584 0.456- 22 1.58 21 1.76 5 1.79 4 2.03
13 0.638 0.734 0.416- 23 1.68 24 1.71 6 1.99 4 2.07
14 0.626 0.422 0.413- 64 1.51 63 1.52 28 1.77 22 1.81
15 0.558 0.323 0.343- 65 1.50 66 1.51 30 1.72 28 1.79
16 0.554 0.368 0.541- 67 1.49 68 1.51 29 1.70 28 1.77
17 0.295 0.517 0.207- 33 1.00 7 1.65
18 0.313 0.516 0.385- 9 1.59 7 1.70
19 0.207 0.561 0.175- 40 0.99 8 1.67
20 0.147 0.593 0.296- 41 0.99 8 1.65
21 0.581 0.592 0.362- 12 1.76
22 0.631 0.509 0.440- 12 1.58 14 1.81
23 0.627 0.719 0.308- 61 1.00 13 1.68
24 0.681 0.790 0.424- 62 1.03 13 1.71
25 0.397 0.459 0.398- 10 1.69 9 1.70 11 1.88
26 0.358 0.453 0.598- 48 1.06 49 1.08 11 1.75
27 0.427 0.565 0.277- 50 0.94
28 0.577 0.374 0.433- 16 1.77 14 1.77 15 1.79
29 0.590 0.387 0.624- 69 1.02 70 1.12 16 1.70
30 0.592 0.261 0.303- 71 1.00 72 1.02 15 1.72
31 0.217 0.496 0.407- 1 1.10
32 0.237 0.575 0.371- 1 1.11
33 0.270 0.541 0.177- 17 1.00
34 0.276 0.371 0.366- 2 1.10
35 0.313 0.375 0.274- 2 1.10
36 0.254 0.377 0.256- 2 1.10
37 0.124 0.460 0.200- 3 1.10
38 0.135 0.436 0.312- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.187 0.583 0.130- 19 0.99
41 0.118 0.579 0.323- 20 0.99
42 0.379 0.553 0.279- 9 1.67
43 0.375 0.595 0.444- 9 1.63
44 0.483 0.465 0.394-
45 0.448 0.392 0.246- 10 1.61
46 0.351 0.356 0.478- 11 1.60
47 0.427 0.384 0.546- 11 1.55
48 0.326 0.475 0.586- 26 1.06
49 0.375 0.489 0.640- 26 1.08
50 0.458 0.567 0.279- 27 0.94
51 0.360 0.614 0.320-
52 0.646 0.648 0.532- 4 1.18
53 0.710 0.653 0.469- 4 1.28
54 0.591 0.625 0.293-
55 0.595 0.627 0.636-
56 0.577 0.503 0.547-
57 0.541 0.597 0.505-
58 0.581 0.827 0.433- 6 1.12
59 0.584 0.784 0.536- 6 1.10
60 0.550 0.753 0.448- 6 1.11
61 0.632 0.756 0.263- 23 1.00
62 0.678 0.815 0.484- 24 1.03
63 0.634 0.416 0.313- 14 1.52
64 0.665 0.398 0.469- 14 1.51
65 0.515 0.290 0.376- 15 1.50
66 0.549 0.367 0.264- 15 1.51
67 0.520 0.418 0.563- 16 1.49
68 0.535 0.298 0.550- 16 1.51
69 0.594 0.435 0.642- 29 1.02
70 0.620 0.357 0.644- 29 1.12
71 0.616 0.271 0.260- 30 1.00
72 0.601 0.222 0.343- 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)
0.227461170 0.524643610 0.347296570
0.281056920 0.393576570 0.300678030
0.150987840 0.453150570 0.249353810
0.667408140 0.648134540 0.466309660
0.576883300 0.575392850 0.545980890
0.582794140 0.775659050 0.463177280
0.279075650 0.486400950 0.303796300
0.181766810 0.533404920 0.267265080
0.365168300 0.529110160 0.382712430
0.434320300 0.450159160 0.314761880
0.384135370 0.415917800 0.506405850
0.615577310 0.583732180 0.455662870
0.638316600 0.734002430 0.416089080
0.626049070 0.421590450 0.412719460
0.557582300 0.322752910 0.343471020
0.554112260 0.367659040 0.541095170
0.294814810 0.517178910 0.206559920
0.312988050 0.516438930 0.385452570
0.206901470 0.560991880 0.174988530
0.146748460 0.593081920 0.295978130
0.580524250 0.591816790 0.362463700
0.631356720 0.509303670 0.440272100
0.626657390 0.719049470 0.308113710
0.681345040 0.789594140 0.424311530
0.396960100 0.459465000 0.398186380
0.357958850 0.453206330 0.597853760
0.426797220 0.564796230 0.276655530
0.577212070 0.374132030 0.432988910
0.590386890 0.386529350 0.624109120
0.591750300 0.260698580 0.303150180
0.217472040 0.495838960 0.406638110
0.237450080 0.574719530 0.371385750
0.269782050 0.540849750 0.176518600
0.275717930 0.370570620 0.366374540
0.312837780 0.374754910 0.273957120
0.254455330 0.377172780 0.255616700
0.124456450 0.459564860 0.199745460
0.135317300 0.436191560 0.311926530
0.172963190 0.412531680 0.226326410
0.187481440 0.582761240 0.130188620
0.118102950 0.579117750 0.322861020
0.378834400 0.553049460 0.279447420
0.375303660 0.594934330 0.444015810
0.483129150 0.464517640 0.394244220
0.447517490 0.391536760 0.246132280
0.351385760 0.356152540 0.478081550
0.427057490 0.384367190 0.546310260
0.326441990 0.475356790 0.585618590
0.374611880 0.489141680 0.639557070
0.458094180 0.567379900 0.279454070
0.359793970 0.613700930 0.319959330
0.645540460 0.647976620 0.531808130
0.709793360 0.652866450 0.469363100
0.591248050 0.625283210 0.292648630
0.594794680 0.627231470 0.636086860
0.577378330 0.503419900 0.547299840
0.540664470 0.596781800 0.504885820
0.581285600 0.826754010 0.433426200
0.584026250 0.783530030 0.536021910
0.549674080 0.753309890 0.447501270
0.631654560 0.755673860 0.263499390
0.678471860 0.814548480 0.483776160
0.633879880 0.416366860 0.312727640
0.664684070 0.398180320 0.468640350
0.515443700 0.290427730 0.375644890
0.548801140 0.367125550 0.263576650
0.519598080 0.418498410 0.563303860
0.535381020 0.298128110 0.549561110
0.594319880 0.435338550 0.642026120
0.620479390 0.357283680 0.643673120
0.616159640 0.271290990 0.259542230
0.601095820 0.221506010 0.342575810
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)
0.22746117 0.52464361 0.34729657
0.28105692 0.39357657 0.30067803
0.15098784 0.45315057 0.24935381
0.66740814 0.64813454 0.46630966
0.57688330 0.57539285 0.54598089
0.58279414 0.77565905 0.46317728
0.27907565 0.48640095 0.30379630
0.18176681 0.53340492 0.26726508
0.36516830 0.52911016 0.38271243
0.43432030 0.45015916 0.31476188
0.38413537 0.41591780 0.50640585
0.61557731 0.58373218 0.45566287
0.63831660 0.73400243 0.41608908
0.62604907 0.42159045 0.41271946
0.55758230 0.32275291 0.34347102
0.55411226 0.36765904 0.54109517
0.29481481 0.51717891 0.20655992
0.31298805 0.51643893 0.38545257
0.20690147 0.56099188 0.17498853
0.14674846 0.59308192 0.29597813
0.58052425 0.59181679 0.36246370
0.63135672 0.50930367 0.44027210
0.62665739 0.71904947 0.30811371
0.68134504 0.78959414 0.42431153
0.39696010 0.45946500 0.39818638
0.35795885 0.45320633 0.59785376
0.42679722 0.56479623 0.27665553
0.57721207 0.37413203 0.43298891
0.59038689 0.38652935 0.62410912
0.59175030 0.26069858 0.30315018
0.21747204 0.49583896 0.40663811
0.23745008 0.57471953 0.37138575
0.26978205 0.54084975 0.17651860
0.27571793 0.37057062 0.36637454
0.31283778 0.37475491 0.27395712
0.25445533 0.37717278 0.25561670
0.12445645 0.45956486 0.19974546
0.13531730 0.43619156 0.31192653
0.17296319 0.41253168 0.22632641
0.18748144 0.58276124 0.13018862
0.11810295 0.57911775 0.32286102
0.37883440 0.55304946 0.27944742
0.37530366 0.59493433 0.44401581
0.48312915 0.46451764 0.39424422
0.44751749 0.39153676 0.24613228
0.35138576 0.35615254 0.47808155
0.42705749 0.38436719 0.54631026
0.32644199 0.47535679 0.58561859
0.37461188 0.48914168 0.63955707
0.45809418 0.56737990 0.27945407
0.35979397 0.61370093 0.31995933
0.64554046 0.64797662 0.53180813
0.70979336 0.65286645 0.46936310
0.59124805 0.62528321 0.29264863
0.59479468 0.62723147 0.63608686
0.57737833 0.50341990 0.54729984
0.54066447 0.59678180 0.50488582
0.58128560 0.82675401 0.43342620
0.58402625 0.78353003 0.53602191
0.54967408 0.75330989 0.44750127
0.63165456 0.75567386 0.26349939
0.67847186 0.81454848 0.48377616
0.63387988 0.41636686 0.31272764
0.66468407 0.39818032 0.46864035
0.51544370 0.29042773 0.37564489
0.54880114 0.36712555 0.26357665
0.51959808 0.41849841 0.56330386
0.53538102 0.29812811 0.54956111
0.59431988 0.43533855 0.64202612
0.62047939 0.35728368 0.64367312
0.61615964 0.27129099 0.25954223
0.60109582 0.22150601 0.34257581
position of ions in cartesian coordinates (Angst):
6.82383510 10.49287220 5.20944855
8.43170760 7.87153140 4.51017045
4.52963520 9.06301140 3.74030715
20.02224420 12.96269080 6.99464490
17.30649900 11.50785700 8.18971335
17.48382420 15.51318100 6.94765920
8.37226950 9.72801900 4.55694450
5.45300430 10.66809840 4.00897620
10.95504900 10.58220320 5.74068645
13.02960900 9.00318320 4.72142820
11.52406110 8.31835600 7.59608775
18.46731930 11.67464360 6.83494305
19.14949800 14.68004860 6.24133620
18.78147210 8.43180900 6.19079190
16.72746900 6.45505820 5.15206530
16.62336780 7.35318080 8.11642755
8.84444430 10.34357820 3.09839880
9.38964150 10.32877860 5.78178855
6.20704410 11.21983760 2.62482795
4.40245380 11.86163840 4.43967195
17.41572750 11.83633580 5.43695550
18.94070160 10.18607340 6.60408150
18.79972170 14.38098940 4.62170565
20.44035120 15.79188280 6.36467295
11.90880300 9.18930000 5.97279570
10.73876550 9.06412660 8.96780640
12.80391660 11.29592460 4.14983295
17.31636210 7.48264060 6.49483365
17.71160670 7.73058700 9.36163680
17.75250900 5.21397160 4.54725270
6.52416120 9.91677920 6.09957165
7.12350240 11.49439060 5.57078625
8.09346150 10.81699500 2.64777900
8.27153790 7.41141240 5.49561810
9.38513340 7.49509820 4.10935680
7.63365990 7.54345560 3.83425050
3.73369350 9.19129720 2.99618190
4.05951900 8.72383120 4.67889795
5.18889570 8.25063360 3.39489615
5.62444320 11.65522480 1.95282930
3.54308850 11.58235500 4.84291530
11.36503200 11.06098920 4.19171130
11.25910980 11.89868660 6.66023715
14.49387450 9.29035280 5.91366330
13.42552470 7.83073520 3.69198420
10.54157280 7.12305080 7.17122325
12.81172470 7.68734380 8.19465390
9.79325970 9.50713580 8.78427885
11.23835640 9.78283360 9.59335605
13.74282540 11.34759800 4.19181105
10.79381910 12.27401860 4.79938995
19.36621380 12.95953240 7.97712195
21.29380080 13.05732900 7.04044650
17.73744150 12.50566420 4.38972945
17.84384040 12.54462940 9.54130290
17.32134990 10.06839800 8.20949760
16.21993410 11.93563600 7.57328730
17.43856800 16.53508020 6.50139300
17.52078750 15.67060060 8.04032865
16.49022240 15.06619780 6.71251905
18.94963680 15.11347720 3.95249085
20.35415580 16.29096960 7.25664240
19.01639640 8.32733720 4.69091460
19.94052210 7.96360640 7.02960525
15.46331100 5.80855460 5.63467335
16.46403420 7.34251100 3.95364975
15.58794240 8.36996820 8.44955790
16.06143060 5.96256220 8.24341665
17.82959640 8.70677100 9.63039180
18.61438170 7.14567360 9.65509680
18.48478920 5.42581980 3.89313345
18.03287460 4.43012020 5.13863715
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2390
Maximum index for augmentation-charges 1420 (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) : 0.1401421E+04 (-0.4379164E+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 = 14767.06689775
-Hartree energ DENC = -20367.04373121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.20512738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04760230
eigenvalues EBANDS = -1063.61006204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1401.42058176 eV
energy without entropy = 1401.46818406 energy(sigma->0) = 1401.43644920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1173583E+04 (-0.1102756E+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 = 14767.06689775
-Hartree energ DENC = -20367.04373121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.20512738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02159659
eigenvalues EBANDS = -2237.26257004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.83727266 eV
energy without entropy = 227.81567606 energy(sigma->0) = 227.83007379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5646941E+03 (-0.5578109E+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 = 14767.06689775
-Hartree energ DENC = -20367.04373121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.20512738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01172386
eigenvalues EBANDS = -2801.94679156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.85682160 eV
energy without entropy = -336.86854546 energy(sigma->0) = -336.86072955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7218969E+02 (-0.7158904E+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 = 14767.06689775
-Hartree energ DENC = -20367.04373121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.20512738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01775708
eigenvalues EBANDS = -2874.14251768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04651449 eV
energy without entropy = -409.06427157 energy(sigma->0) = -409.05243352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1820062E+01 (-0.1814521E+01)
number of electron 184.0000070 magnetization
augmentation part 8.0480252 magnetization
Broyden mixing:
rms(total) = 0.40871E+01 rms(broyden)= 0.40846E+01
rms(prec ) = 0.42519E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -20367.04373121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.20512738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01737424
eigenvalues EBANDS = -2875.96219687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86657653 eV
energy without entropy = -410.88395077 energy(sigma->0) = -410.87236794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4238007E+02 (-0.1521330E+02)
number of electron 184.0000058 magnetization
augmentation part 5.9035608 magnetization
Broyden mixing:
rms(total) = 0.20849E+01 rms(broyden)= 0.20835E+01
rms(prec ) = 0.21273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -20782.36224172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.16303312
PAW double counting = 9670.31219153 -9524.32938783
entropy T*S EENTRO = 0.03166161
eigenvalues EBANDS = -2437.61036626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.48650620 eV
energy without entropy = -368.51816781 energy(sigma->0) = -368.49706007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2380029E+01 (-0.2522485E+01)
number of electron 184.0000057 magnetization
augmentation part 5.8832845 magnetization
Broyden mixing:
rms(total) = 0.11099E+01 rms(broyden)= 0.11094E+01
rms(prec ) = 0.11453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
0.9069 1.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -20865.67562660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.85694140
PAW double counting = 13267.40547010 -13121.60866428
entropy T*S EENTRO = 0.02773645
eigenvalues EBANDS = -2356.42093721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.10647681 eV
energy without entropy = -366.13421326 energy(sigma->0) = -366.11572229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1746456E+01 (-0.5501998E+00)
number of electron 184.0000057 magnetization
augmentation part 5.8135537 magnetization
Broyden mixing:
rms(total) = 0.59544E+00 rms(broyden)= 0.59524E+00
rms(prec ) = 0.61737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
1.8846 1.1743 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -20943.46985970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.92792712
PAW double counting = 15337.78645923 -15192.20782462
entropy T*S EENTRO = 0.01162266
eigenvalues EBANDS = -2280.71694881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.36002078 eV
energy without entropy = -364.37164344 energy(sigma->0) = -364.36389500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6654589E+00 (-0.1574849E+00)
number of electron 184.0000057 magnetization
augmentation part 5.8641235 magnetization
Broyden mixing:
rms(total) = 0.16547E+00 rms(broyden)= 0.16533E+00
rms(prec ) = 0.18371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.2517 1.0843 1.0843 0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21006.50168959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.96521257
PAW double counting = 16784.04422186 -16638.57874315
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2219.94376273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.69456188 eV
energy without entropy = -363.70615769 energy(sigma->0) = -363.69842715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1430977E+00 (-0.2173437E-01)
number of electron 184.0000057 magnetization
augmentation part 5.8430840 magnetization
Broyden mixing:
rms(total) = 0.79514E-01 rms(broyden)= 0.79481E-01
rms(prec ) = 0.96242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
2.2312 1.4493 1.0488 1.0488 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21045.28839689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.44767575
PAW double counting = 17176.04975531 -17030.62678617
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2182.45391135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.55146419 eV
energy without entropy = -363.56306000 energy(sigma->0) = -363.55532946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3788683E-01 (-0.6302299E-02)
number of electron 184.0000057 magnetization
augmentation part 5.8296705 magnetization
Broyden mixing:
rms(total) = 0.53353E-01 rms(broyden)= 0.53332E-01
rms(prec ) = 0.67745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
2.1254 2.1254 0.6773 0.8900 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21065.66565856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.86432859
PAW double counting = 17167.52764565 -17022.04993070
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2162.51016149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.51357736 eV
energy without entropy = -363.52517317 energy(sigma->0) = -363.51744263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1989275E-01 (-0.1583953E-02)
number of electron 184.0000057 magnetization
augmentation part 5.8336545 magnetization
Broyden mixing:
rms(total) = 0.26349E-01 rms(broyden)= 0.26343E-01
rms(prec ) = 0.41012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
2.5179 2.5179 0.6740 1.0540 1.0540 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21082.09054212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.09653431
PAW double counting = 17114.94349916 -16969.41607413
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2146.34730098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.49368460 eV
energy without entropy = -363.50528041 energy(sigma->0) = -363.49754987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7691775E-02 (-0.1111629E-02)
number of electron 184.0000057 magnetization
augmentation part 5.8330028 magnetization
Broyden mixing:
rms(total) = 0.16895E-01 rms(broyden)= 0.16890E-01
rms(prec ) = 0.27441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
2.6740 2.6740 0.6761 1.2062 1.2062 0.9320 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21100.41329319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37295788
PAW double counting = 17084.20715895 -16938.64398890
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.32902673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.48599283 eV
energy without entropy = -363.49758864 energy(sigma->0) = -363.48985810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8014786E-02 (-0.9060735E-03)
number of electron 184.0000057 magnetization
augmentation part 5.8310250 magnetization
Broyden mixing:
rms(total) = 0.11701E-01 rms(broyden)= 0.11695E-01
rms(prec ) = 0.18561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
3.2100 2.5274 1.7983 0.6751 1.1403 0.9875 0.9875 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21113.66086695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51801545
PAW double counting = 17070.70630098 -16925.13308102
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2115.24457523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.49400761 eV
energy without entropy = -363.50560342 energy(sigma->0) = -363.49787288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1254258E-01 (-0.4523074E-03)
number of electron 184.0000057 magnetization
augmentation part 5.8291321 magnetization
Broyden mixing:
rms(total) = 0.73527E-02 rms(broyden)= 0.73476E-02
rms(prec ) = 0.11131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
4.4152 2.5571 2.2273 1.0406 1.0406 0.6758 1.1653 0.9069 1.0059 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21125.31983256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61489918
PAW double counting = 17064.04206347 -16918.46009192
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2103.70378751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.50655019 eV
energy without entropy = -363.51814600 energy(sigma->0) = -363.51041546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8095892E-02 (-0.2948064E-03)
number of electron 184.0000057 magnetization
augmentation part 5.8295350 magnetization
Broyden mixing:
rms(total) = 0.47499E-02 rms(broyden)= 0.47463E-02
rms(prec ) = 0.67172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
5.4080 2.6611 2.3191 1.1752 1.1752 1.0400 1.0400 0.6757 1.0687 0.8988
0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21132.48641936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.65577807
PAW double counting = 17058.88056145 -16913.29192750
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2096.59283790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.51464609 eV
energy without entropy = -363.52624190 energy(sigma->0) = -363.51851136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7400561E-02 (-0.6987945E-04)
number of electron 184.0000057 magnetization
augmentation part 5.8299129 magnetization
Broyden mixing:
rms(total) = 0.34986E-02 rms(broyden)= 0.34970E-02
rms(prec ) = 0.46969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
5.7147 2.6618 2.5370 1.6108 1.0117 1.0117 0.6758 1.2084 0.9827 0.9827
1.0504 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21135.46961997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66381850
PAW double counting = 17061.65197098 -16916.06175112
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2093.62666420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.52204665 eV
energy without entropy = -363.53364246 energy(sigma->0) = -363.52591192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7203958E-02 (-0.3749480E-04)
number of electron 184.0000057 magnetization
augmentation part 5.8296312 magnetization
Broyden mixing:
rms(total) = 0.19330E-02 rms(broyden)= 0.19325E-02
rms(prec ) = 0.28362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7817
6.6762 3.1704 2.3907 2.0435 1.0423 1.0423 1.1706 1.1706 1.0070 1.0070
0.6757 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21136.76165742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66114711
PAW double counting = 17069.12032412 -16923.53018985
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2092.33907372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.52925060 eV
energy without entropy = -363.54084641 energy(sigma->0) = -363.53311587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4789537E-02 (-0.2564866E-04)
number of electron 184.0000057 magnetization
augmentation part 5.8295203 magnetization
Broyden mixing:
rms(total) = 0.13999E-02 rms(broyden)= 0.13996E-02
rms(prec ) = 0.19040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7990
7.0102 3.3198 2.3570 2.3570 1.3065 1.3065 1.0020 1.0020 1.0377 1.0377
0.6757 0.9675 0.9675 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21137.65914545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.65443471
PAW double counting = 17071.30239602 -16925.71163526
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2091.44028931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53404014 eV
energy without entropy = -363.54563595 energy(sigma->0) = -363.53790541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2515101E-02 (-0.1274362E-04)
number of electron 184.0000057 magnetization
augmentation part 5.8294662 magnetization
Broyden mixing:
rms(total) = 0.88474E-03 rms(broyden)= 0.88431E-03
rms(prec ) = 0.12332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8378
7.4541 3.9600 2.3737 2.3737 1.2054 1.2054 1.0104 1.0104 1.2644 1.1118
1.1118 0.6757 0.9805 0.9805 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21137.94530766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.65085438
PAW double counting = 17071.12102567 -16925.53008280
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2091.15324398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53655524 eV
energy without entropy = -363.54815105 energy(sigma->0) = -363.54042051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1539307E-02 (-0.6653415E-05)
number of electron 184.0000057 magnetization
augmentation part 5.8294081 magnetization
Broyden mixing:
rms(total) = 0.64396E-03 rms(broyden)= 0.64380E-03
rms(prec ) = 0.83507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
7.6900 4.2977 2.5909 2.5909 1.7324 0.9860 0.9860 0.6757 1.1343 1.1343
1.1255 1.1255 1.1337 1.0371 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.16417614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64756330
PAW double counting = 17071.15201277 -16925.56144347
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.93225017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53809455 eV
energy without entropy = -363.54969036 energy(sigma->0) = -363.54195982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8728787E-03 (-0.4554406E-05)
number of electron 184.0000057 magnetization
augmentation part 5.8294762 magnetization
Broyden mixing:
rms(total) = 0.39189E-03 rms(broyden)= 0.39166E-03
rms(prec ) = 0.50484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9250
8.1652 4.9721 2.6699 2.6699 1.9704 1.2329 1.2329 1.3633 0.9964 0.9964
1.0302 1.0302 0.6757 0.9744 0.9744 0.9212 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.23593824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64636129
PAW double counting = 17069.79645352 -16924.20564476
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.86039840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53896743 eV
energy without entropy = -363.55056324 energy(sigma->0) = -363.54283270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2944866E-03 (-0.8437801E-06)
number of electron 184.0000057 magnetization
augmentation part 5.8294601 magnetization
Broyden mixing:
rms(total) = 0.25742E-03 rms(broyden)= 0.25735E-03
rms(prec ) = 0.33593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
8.3553 5.2467 2.8303 2.5891 2.0336 1.5071 1.2726 1.2726 0.9806 0.9806
0.6757 1.0594 1.0594 1.0507 1.0507 0.8943 0.8943 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.27692278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64586969
PAW double counting = 17069.81234911 -16924.22164304
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.81911405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53926192 eV
energy without entropy = -363.55085773 energy(sigma->0) = -363.54312719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1507480E-03 (-0.5829339E-06)
number of electron 184.0000057 magnetization
augmentation part 5.8294200 magnetization
Broyden mixing:
rms(total) = 0.21973E-03 rms(broyden)= 0.21964E-03
rms(prec ) = 0.26851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9167
8.3832 5.5372 2.9500 2.4426 2.2343 1.4654 1.4654 1.2429 1.2429 0.9962
0.9962 1.0243 1.0243 0.6757 1.1104 0.9698 0.9698 0.8434 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.30605972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64621007
PAW double counting = 17069.97378721 -16924.38310902
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.79044036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53941266 eV
energy without entropy = -363.55100847 energy(sigma->0) = -363.54327793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8060070E-04 (-0.2676763E-06)
number of electron 184.0000057 magnetization
augmentation part 5.8294128 magnetization
Broyden mixing:
rms(total) = 0.13007E-03 rms(broyden)= 0.13001E-03
rms(prec ) = 0.16875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9417
8.4653 5.8601 3.3048 2.5010 2.3537 1.4654 1.4654 1.2166 1.2166 0.9919
0.9919 1.2843 1.2843 1.0492 1.0492 0.6757 0.9994 0.8907 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.31700879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64624133
PAW double counting = 17070.05727277 -16924.46664531
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.77955242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53949326 eV
energy without entropy = -363.55108907 energy(sigma->0) = -363.54335853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6799207E-04 (-0.2995780E-06)
number of electron 184.0000057 magnetization
augmentation part 5.8294164 magnetization
Broyden mixing:
rms(total) = 0.14521E-03 rms(broyden)= 0.14515E-03
rms(prec ) = 0.16149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
8.4951 6.2982 3.7308 2.6651 2.3946 1.9835 1.2120 1.2120 1.3110 1.3110
0.9907 0.9907 1.2286 1.0544 1.0544 0.6757 1.0018 1.0018 0.9314 0.8483
0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.32954283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64618528
PAW double counting = 17069.95060149 -16924.35995679
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.76704757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53956126 eV
energy without entropy = -363.55115707 energy(sigma->0) = -363.54342653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2554391E-04 (-0.1366751E-06)
number of electron 184.0000057 magnetization
augmentation part 5.8294094 magnetization
Broyden mixing:
rms(total) = 0.90643E-04 rms(broyden)= 0.90615E-04
rms(prec ) = 0.10185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
8.5655 6.5617 4.0524 2.6929 2.3194 2.2014 1.3481 1.3481 1.2685 1.2685
0.9892 0.9892 1.2704 1.2704 1.0473 1.0473 0.6757 0.9804 0.9804 0.8933
0.8561 0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.33313663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64613084
PAW double counting = 17069.95338885 -16924.36271490
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.76345411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53958680 eV
energy without entropy = -363.55118261 energy(sigma->0) = -363.54345207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1434802E-04 (-0.9226998E-07)
number of electron 184.0000057 magnetization
augmentation part 5.8294186 magnetization
Broyden mixing:
rms(total) = 0.67330E-04 rms(broyden)= 0.67270E-04
rms(prec ) = 0.74922E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9746
8.7114 6.7633 4.3857 2.7289 2.5056 2.0390 1.2423 1.2423 1.3522 1.3522
1.3710 1.3710 0.9891 0.9891 1.0284 1.0284 0.6757 1.0668 0.9769 0.9769
0.9091 0.8554 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.33598986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64604701
PAW double counting = 17069.91535937 -16924.32463555
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.76058127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53960115 eV
energy without entropy = -363.55119696 energy(sigma->0) = -363.54346642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7895851E-05 (-0.4121264E-07)
number of electron 184.0000057 magnetization
augmentation part 5.8294186 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14767.06689775
-Hartree energ DENC = -21138.34043221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64608599
PAW double counting = 17069.92599468 -16924.33528673
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2090.75616993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.53960904 eV
energy without entropy = -363.55120485 energy(sigma->0) = -363.54347431
--------------------------------------------------------------------------------------------------------
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 -57.6953 2 -57.8696 3 -58.1191 4 -58.0836 5 -59.0435
6 -57.8704 7 -93.4166 8 -93.5631 9 -93.7078 10 -93.9579
11 -93.7348 12 -93.0829 13 -93.7029 14 -93.6020 15 -93.0616
16 -92.9630 17 -79.7700 18 -80.0452 19 -80.6402 20 -80.3996
21 -78.8043 22 -79.1886 23 -80.1009 24 -79.9636 25 -72.6817
26 -73.0435 27 -71.1634 28 -72.2323 29 -72.5518 30 -72.5080
31 -41.9508 32 -41.7665 33 -43.6150 34 -41.6270 35 -41.6316
36 -41.7569 37 -41.9418 38 -41.9543 39 -41.9077 40 -44.7238
41 -44.6166 42 -41.6036 43 -39.2621 44 -38.5471 45 -40.7076
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51 -40.3578 52 -41.5503 53 -41.0534 54 -41.6706 55 -40.7077
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66 -39.7767 67 -39.8131 68 -40.0097 69 -43.1480 70 -42.4333
71 -43.3303 72 -43.1654
E-fermi : -3.6597 XC(G=0): -1.0594 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
10.189 13.549 0.001 0.003 -0.000 -0.002 -0.009 0.001
13.549 18.015 0.001 0.004 -0.000 -0.002 -0.012 0.001
0.001 0.001 -4.321 0.001 -0.003 8.454 -0.002 0.005
0.003 0.004 0.001 -4.319 0.001 -0.002 8.451 -0.002
-0.000 -0.000 -0.003 0.001 -4.314 0.005 -0.002 8.441
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0.001 0.001 0.005 -0.002 8.441 -0.009 0.004 -18.650
total augmentation occupancy for first ion, spin component: 1
7.491 -3.210 0.066 0.161 0.007 0.009 0.026 0.002
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0.066 -0.047 1.599 -0.007 -0.009 0.139 -0.003 0.005
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0.007 0.003 -0.009 0.023 1.659 0.005 -0.000 0.128
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0.026 -0.014 -0.003 0.136 -0.000 -0.001 0.012 -0.000
0.002 -0.001 0.005 0.000 0.128 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4212.85579 4415.07609 6139.12270 399.25864 -517.30032 1056.11246
Hartree 6151.34068 6644.85407 8342.15047 416.83612 -480.80331 1059.56170
E(xc) -712.64100 -713.26868 -713.08357 0.16255 -0.44569 0.03503
Local -12335.85450-13064.63402-16452.44865 -820.23656 976.51367 -2120.45173
n-local -48.97964 -49.95413 -49.95693 -3.37800 4.58003 -4.11231
augment 9.52815 10.24772 8.32112 -0.04171 0.97550 -0.00010
Kinetic 2685.33290 2698.42285 2678.63510 2.82453 14.50227 0.13519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.6548785 -46.4933666 -34.4970218 -4.5744344 -1.9778368 -8.7197533
in kB -4.5670739 -8.2767353 -6.1411496 -0.8143395 -0.3520939 -1.5522879
external PRESSURE = -6.3283196 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.82384 10.49287 5.20945 -0.343373 -0.022049 0.062074
8.43171 7.87153 4.51017 0.027376 0.016032 0.041229
4.52964 9.06301 3.74031 -0.013241 -0.033686 0.032212
20.02224 12.96269 6.99464 -2.303496 1.239544 0.449448
17.30650 11.50786 8.18971 -2.500112 -0.035119 1.188894
17.48382 15.51318 6.94766 0.626424 -0.027332 -0.059047
8.37227 9.72802 4.55694 0.647962 0.474046 0.857513
5.45300 10.66810 4.00898 -0.105819 -0.286640 0.005326
10.95505 10.58220 5.74069 2.283655 5.101189 1.139706
13.02961 9.00318 4.72143 4.301426 3.144245 0.625366
11.52406 8.31836 7.59609 0.115413 -1.741226 -0.743217
18.46732 11.67464 6.83494 1.290855 1.027312 -4.181664
19.14950 14.68005 6.24134 0.552729 -0.771529 0.326210
18.78147 8.43181 6.19079 0.385550 2.224340 0.438298
16.72747 6.45506 5.15207 -0.258292 0.815205 -0.158636
16.62337 7.35318 8.11643 -0.321603 -0.143060 -0.429496
8.84444 10.34358 3.09840 -0.608768 0.114603 -0.146307
9.38964 10.32878 5.78179 -1.703039 -1.349310 -0.417516
6.20704 11.21984 2.62483 -0.511854 0.421344 -0.806976
4.40245 11.86164 4.43967 -1.306265 0.082357 0.457096
17.41573 11.83634 5.43696 1.686484 3.352991 -3.259426
18.94070 10.18607 6.60408 0.927321 -5.340283 -0.760358
18.79972 14.38099 4.62171 0.574994 1.074502 -0.853671
20.44035 15.79188 6.36467 -1.105976 0.832729 1.682771
11.90880 9.18930 5.97280 -2.066268 -1.554935 2.290987
10.73877 9.06413 8.96781 -0.376211 2.206642 0.174992
12.80392 11.29592 4.14983 -6.468224 -4.362951 -0.341549
17.31636 7.48264 6.49483 0.380913 0.206446 -0.134544
17.71161 7.73059 9.36164 3.143829 -1.588876 1.437745
17.75251 5.21397 4.54725 -0.184484 -0.384532 0.578101
6.52416 9.91678 6.09957 -0.114699 -0.005630 -0.012786
7.12350 11.49439 5.57079 -0.028457 -0.105547 -0.102181
8.09346 10.81699 2.64778 0.479366 -0.194542 0.188060
8.27154 7.41141 5.49562 -0.023335 0.030685 0.002637
9.38513 7.49510 4.10936 -0.026495 0.062531 -0.013574
7.63366 7.54346 3.83425 -0.094031 -0.220336 -0.107792
3.73369 9.19130 2.99618 -0.101039 -0.047568 -0.101357
4.05952 8.72383 4.67890 0.014041 0.012439 -0.034413
5.18890 8.25063 3.39490 -0.014212 0.067861 -0.004349
5.62444 11.65522 1.95283 0.566339 -0.376279 0.577571
3.54309 11.58236 4.84292 0.793435 0.317837 -0.385431
11.36503 11.06099 4.19171 1.755105 2.767465 -0.648115
11.25911 11.89869 6.66024 -0.188740 -1.852111 -0.207263
14.49387 9.29035 5.91366 -1.558427 -0.774492 -2.159521
13.42552 7.83074 3.69198 -0.914862 0.797929 0.923369
10.54157 7.12305 7.17122 0.822139 1.175515 0.414025
12.81172 7.68734 8.19465 -0.640523 0.589953 -0.603961
9.79326 9.50714 8.78428 1.074872 -0.736761 0.143614
11.23836 9.78283 9.59336 -0.514281 -1.375422 -1.238169
13.74283 11.34760 4.19181 5.167845 0.261720 0.679152
10.79382 12.27402 4.79939 -0.345007 -2.611596 -0.538177
19.36621 12.95953 7.97712 2.402945 0.907137 0.106772
21.29380 13.05733 7.04045 -3.901095 -0.673521 0.046952
17.73744 12.50566 4.38973 -0.959705 -2.600868 4.974799
17.84384 12.54463 9.54130 -1.509181 -2.542728 -2.740128
17.32135 10.06840 8.20950 -0.404505 4.502380 0.739623
16.21993 11.93564 7.57329 2.707292 -1.228571 2.514515
17.43857 16.53508 6.50139 0.236221 -0.330240 0.043221
17.52079 15.67060 8.04033 0.042481 -0.096538 -0.054298
16.49022 15.06620 6.71252 0.709098 -0.268909 -0.031876
18.94964 15.11348 3.95249 -0.203272 -0.965935 1.045222
20.35416 16.29097 7.25664 0.319662 -0.898710 -1.887832
19.01640 8.32734 4.69091 -0.035289 0.020151 0.525293
19.94052 7.96361 7.02961 -0.269940 -0.165449 -0.287261
15.46331 5.80855 5.63467 0.187747 0.077556 0.056905
16.46403 7.34251 3.95365 0.075931 -0.230498 0.336185
15.58794 8.36997 8.44956 -0.213697 0.022033 -0.383118
16.06143 5.96256 8.24342 0.149506 0.191386 -0.007052
17.82960 8.70677 9.63039 -0.014443 -0.096223 0.164214
18.61438 7.14567 9.65510 -2.492582 1.628209 -0.962137
18.48479 5.42582 3.89313 0.383388 0.201634 -0.405859
18.03287 4.43012 5.13864 -0.087499 0.072054 -0.061043
-----------------------------------------------------------------------------------
total drift: 0.002727 0.010400 -0.012023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -363.5396090436 eV
energy without entropy= -363.5512048544 energy(sigma->0) = -363.54347431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.674 1.515 0.013 2.202
2 0.672 1.510 0.017 2.199
3 0.672 1.505 0.017 2.194
4 0.653 1.310 0.010 1.972
5 0.676 1.214 0.008 1.898
6 0.667 1.455 0.016 2.138
7 0.675 0.963 0.320 1.959
8 0.676 0.983 0.335 1.994
9 0.652 0.946 0.311 1.909
10 0.694 0.797 0.142 1.633
11 0.672 0.890 0.184 1.745
12 0.676 0.933 0.339 1.948
13 0.665 0.860 0.259 1.784
14 0.668 0.875 0.205 1.749
15 0.677 0.962 0.226 1.864
16 0.680 0.984 0.242 1.906
17 1.246 2.938 0.010 4.194
18 1.249 2.963 0.007 4.219
19 1.243 2.943 0.010 4.195
20 1.246 2.940 0.010 4.196
21 1.262 2.786 0.005 4.052
22 1.239 2.950 0.004 4.193
23 1.245 2.922 0.009 4.175
24 1.254 2.884 0.010 4.148
25 0.982 2.177 0.007 3.166
26 0.976 2.150 0.013 3.139
27 1.033 1.984 0.010 3.027
28 0.975 2.160 0.006 3.141
29 0.963 2.199 0.012 3.174
30 0.966 2.239 0.014 3.219
31 0.159 0.002 0.000 0.161
32 0.157 0.002 0.000 0.160
33 0.143 0.005 0.000 0.149
34 0.161 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.148 0.005 0.000 0.154
41 0.149 0.005 0.000 0.155
42 0.105 0.002 0.000 0.107
43 0.136 0.000 0.000 0.137
44 0.120 0.000 0.000 0.121
45 0.133 0.001 0.000 0.133
46 0.140 0.000 0.000 0.140
47 0.142 0.001 0.000 0.143
48 0.151 0.003 0.000 0.155
49 0.147 0.003 0.000 0.150
50 0.179 0.006 0.000 0.185
51 0.110 0.000 0.000 0.111
52 0.148 0.002 0.000 0.150
53 0.126 0.001 0.000 0.127
54 0.097 0.001 0.000 0.099
55 0.101 0.000 0.000 0.101
56 0.115 0.001 0.000 0.115
57 0.124 0.001 0.000 0.125
58 0.159 0.002 0.000 0.161
59 0.162 0.002 0.000 0.164
60 0.158 0.002 0.000 0.160
61 0.145 0.005 0.000 0.150
62 0.141 0.004 0.000 0.146
63 0.147 0.001 0.000 0.148
64 0.149 0.001 0.000 0.150
65 0.150 0.001 0.000 0.151
66 0.148 0.001 0.000 0.149
67 0.152 0.001 0.000 0.152
68 0.150 0.001 0.000 0.150
69 0.159 0.004 0.000 0.164
70 0.139 0.003 0.000 0.142
71 0.164 0.004 0.000 0.169
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 32.71 54.03 2.78 89.51
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 640.380
User time (sec): 575.074
System time (sec): 65.305
Elapsed time (sec): 643.666
Maximum memory used (kb): 1292480.
Average memory used (kb): N/A
Minor page faults: 373028
Major page faults: 0
Voluntary context switches: 11824