iterations/neb0_image07_iter13_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 00:57:57
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.547 0.583 0.486- 56 1.09 55 1.10 57 1.10 12 1.85
6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.365- 45 1.48 44 1.50 27 1.73 25 1.73
11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.434- 22 1.65 21 1.66 5 1.85 4 1.87
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.568 0.321 0.360- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.563 0.368 0.555- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.285 0.522 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.66
22 0.622 0.501 0.458- 14 1.64 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.472 0.554 0.368- 51 1.02 50 1.02 10 1.73
28 0.588 0.371 0.448- 14 1.73 15 1.75 16 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.456 0.269- 10 1.48
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.568 0.326- 27 1.02
51 0.478 0.576 0.428- 27 1.02
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.613 0.626 0.302- 21 0.98
55 0.546 0.572 0.557- 5 1.10
56 0.527 0.544 0.454- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.613 0.221 0.364- 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)
0.218142330 0.526321670 0.331001780
0.270132830 0.396162110 0.282159920
0.139930150 0.455094810 0.232271510
0.642257420 0.639607680 0.481608170
0.547262970 0.582717740 0.485566850
0.592103320 0.776604700 0.481555820
0.272093740 0.489357300 0.289224760
0.171461660 0.534818300 0.250004700
0.363561160 0.538523560 0.365181880
0.451885520 0.473304600 0.364846540
0.377834530 0.421441010 0.489897110
0.603202230 0.575924410 0.434231210
0.639692660 0.726145930 0.436815630
0.632832640 0.423008760 0.430196490
0.568074010 0.321490220 0.359773140
0.562773260 0.367551760 0.554548490
0.284685850 0.522421160 0.191390340
0.312064760 0.509675000 0.360125610
0.195965220 0.560697350 0.155749660
0.136116640 0.595900660 0.276957800
0.599965230 0.584041910 0.324431340
0.622284260 0.500900850 0.458002390
0.635336830 0.715371310 0.326330370
0.687275870 0.767538960 0.452474960
0.398068330 0.475501350 0.407052640
0.348762610 0.459207790 0.575140010
0.472025020 0.554277860 0.368139470
0.587539700 0.370868270 0.448307760
0.598117920 0.386298440 0.641498490
0.602974130 0.258867250 0.322328470
0.206551980 0.497697650 0.389486390
0.226005220 0.577142260 0.355181280
0.259161190 0.542532250 0.160639710
0.264976040 0.373168780 0.347991780
0.301849750 0.377117520 0.255403130
0.243356290 0.379044350 0.237472250
0.113411620 0.461277080 0.182214330
0.124390780 0.437341890 0.294455480
0.162336990 0.415287840 0.208652650
0.177463250 0.583738090 0.112507240
0.107732940 0.583567210 0.303018940
0.379925440 0.558503240 0.275385410
0.362437250 0.597335610 0.426272720
0.476762030 0.422120990 0.418373080
0.454866560 0.456363500 0.268758260
0.346454480 0.372271890 0.449395470
0.417386250 0.387186100 0.528881230
0.317176890 0.475703590 0.564116180
0.364781110 0.489601400 0.619054650
0.497002660 0.568447550 0.326338460
0.477686480 0.576232590 0.428222790
0.637898440 0.641019230 0.554634610
0.676229570 0.620801980 0.469219510
0.612524160 0.626240010 0.302363900
0.546176230 0.572167540 0.557189600
0.526909680 0.544035950 0.454099160
0.531523110 0.631374420 0.472504980
0.591342140 0.827034730 0.452143050
0.594149760 0.782136110 0.554496040
0.560028030 0.752472830 0.466351180
0.643395110 0.752771140 0.288398380
0.687643820 0.802572090 0.497099630
0.644393670 0.418026000 0.333414190
0.672044740 0.402738380 0.484957770
0.526232220 0.289689590 0.392651130
0.559808640 0.364508390 0.280288300
0.525696020 0.416975680 0.561299520
0.545650500 0.298099990 0.566562920
0.604636760 0.434899820 0.656738220
0.625127730 0.357193220 0.654899030
0.627603400 0.270036810 0.278210350
0.612526130 0.221184920 0.363651960
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)
0.21814233 0.52632167 0.33100178
0.27013283 0.39616211 0.28215992
0.13993015 0.45509481 0.23227151
0.64225742 0.63960768 0.48160817
0.54726297 0.58271774 0.48556685
0.59210332 0.77660470 0.48155582
0.27209374 0.48935730 0.28922476
0.17146166 0.53481830 0.25000470
0.36356116 0.53852356 0.36518188
0.45188552 0.47330460 0.36484654
0.37783453 0.42144101 0.48989711
0.60320223 0.57592441 0.43423121
0.63969266 0.72614593 0.43681563
0.63283264 0.42300876 0.43019649
0.56807401 0.32149022 0.35977314
0.56277326 0.36755176 0.55454849
0.28468585 0.52242116 0.19139034
0.31206476 0.50967500 0.36012561
0.19596522 0.56069735 0.15574966
0.13611664 0.59590066 0.27695780
0.59996523 0.58404191 0.32443134
0.62228426 0.50090085 0.45800239
0.63533683 0.71537131 0.32633037
0.68727587 0.76753896 0.45247496
0.39806833 0.47550135 0.40705264
0.34876261 0.45920779 0.57514001
0.47202502 0.55427786 0.36813947
0.58753970 0.37086827 0.44830776
0.59811792 0.38629844 0.64149849
0.60297413 0.25886725 0.32232847
0.20655198 0.49769765 0.38948639
0.22600522 0.57714226 0.35518128
0.25916119 0.54253225 0.16063971
0.26497604 0.37316878 0.34799178
0.30184975 0.37711752 0.25540313
0.24335629 0.37904435 0.23747225
0.11341162 0.46127708 0.18221433
0.12439078 0.43734189 0.29445548
0.16233699 0.41528784 0.20865265
0.17746325 0.58373809 0.11250724
0.10773294 0.58356721 0.30301894
0.37992544 0.55850324 0.27538541
0.36243725 0.59733561 0.42627272
0.47676203 0.42212099 0.41837308
0.45486656 0.45636350 0.26875826
0.34645448 0.37227189 0.44939547
0.41738625 0.38718610 0.52888123
0.31717689 0.47570359 0.56411618
0.36478111 0.48960140 0.61905465
0.49700266 0.56844755 0.32633846
0.47768648 0.57623259 0.42822279
0.63789844 0.64101923 0.55463461
0.67622957 0.62080198 0.46921951
0.61252416 0.62624001 0.30236390
0.54617623 0.57216754 0.55718960
0.52690968 0.54403595 0.45409916
0.53152311 0.63137442 0.47250498
0.59134214 0.82703473 0.45214305
0.59414976 0.78213611 0.55449604
0.56002803 0.75247283 0.46635118
0.64339511 0.75277114 0.28839838
0.68764382 0.80257209 0.49709963
0.64439367 0.41802600 0.33341419
0.67204474 0.40273838 0.48495777
0.52623222 0.28968959 0.39265113
0.55980864 0.36450839 0.28028830
0.52569602 0.41697568 0.56129952
0.54565050 0.29809999 0.56656292
0.60463676 0.43489982 0.65673822
0.62512773 0.35719322 0.65489903
0.62760340 0.27003681 0.27821035
0.61252613 0.22118492 0.36365196
position of ions in cartesian coordinates (Angst):
6.54426990 10.52643340 4.96502670
8.10398490 7.92324220 4.23239880
4.19790450 9.10189620 3.48407265
19.26772260 12.79215360 7.22412255
16.41788910 11.65435480 7.28350275
17.76309960 15.53209400 7.22333730
8.16281220 9.78714600 4.33837140
5.14384980 10.69636600 3.75007050
10.90683480 10.77047120 5.47772820
13.55656560 9.46609200 5.47269810
11.33503590 8.42882020 7.34845665
18.09606690 11.51848820 6.51346815
19.19077980 14.52291860 6.55223445
18.98497920 8.46017520 6.45294735
17.04222030 6.42980440 5.39659710
16.88319780 7.35103520 8.31822735
8.54057550 10.44842320 2.87085510
9.36194280 10.19350000 5.40188415
5.87895660 11.21394700 2.33624490
4.08349920 11.91801320 4.15436700
17.99895690 11.68083820 4.86647010
18.66852780 10.01801700 6.87003585
19.06010490 14.30742620 4.89495555
20.61827610 15.35077920 6.78712440
11.94204990 9.51002700 6.10578960
10.46287830 9.18415580 8.62710015
14.16075060 11.08555720 5.52209205
17.62619100 7.41736540 6.72461640
17.94353760 7.72596880 9.62247735
18.08922390 5.17734500 4.83492705
6.19655940 9.95395300 5.84229585
6.78015660 11.54284520 5.32771920
7.77483570 10.85064500 2.40959565
7.94928120 7.46337560 5.21987670
9.05549250 7.54235040 3.83104695
7.30068870 7.58088700 3.56208375
3.40234860 9.22554160 2.73321495
3.73172340 8.74683780 4.41683220
4.87010970 8.30575680 3.12978975
5.32389750 11.67476180 1.68760860
3.23198820 11.67134420 4.54528410
11.39776320 11.17006480 4.13078115
10.87311750 11.94671220 6.39409080
14.30286090 8.44241980 6.27559620
13.64599680 9.12727000 4.03137390
10.39363440 7.44543780 6.74093205
12.52158750 7.74372200 7.93321845
9.51530670 9.51407180 8.46174270
10.94343330 9.79202800 9.28581975
14.91007980 11.36895100 4.89507690
14.33059440 11.52465180 6.42334185
19.13695320 12.82038460 8.31951915
20.28688710 12.41603960 7.03829265
18.37572480 12.52480020 4.53545850
16.38528690 11.44335080 8.35784400
15.80729040 10.88071900 6.81148740
15.94569330 12.62748840 7.08757470
17.74026420 16.54069460 6.78214575
17.82449280 15.64272220 8.31744060
16.80084090 15.04945660 6.99526770
19.30185330 15.05542280 4.32597570
20.62931460 16.05144180 7.45649445
19.33181010 8.36052000 5.00121285
20.16134220 8.05476760 7.27436655
15.78696660 5.79379180 5.88976695
16.79425920 7.29016780 4.20432450
15.77088060 8.33951360 8.41949280
16.36951500 5.96199980 8.49844380
18.13910280 8.69799640 9.85107330
18.75383190 7.14386440 9.82348545
18.82810200 5.40073620 4.17315525
18.37578390 4.42369840 5.45477940
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2394
Maximum index for augmentation-charges 1424 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1452315E+04 (-0.4424282E+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 = 15098.58317529
-Hartree energ DENC = -20612.72385050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49401192
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03581407
eigenvalues EBANDS = -1103.85272986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.31474497 eV
energy without entropy = 1452.35055904 energy(sigma->0) = 1452.32668299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223192E+04 (-0.1147504E+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 = 15098.58317529
-Hartree energ DENC = -20612.72385050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49401192
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05574500
eigenvalues EBANDS = -2327.13640661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.12262729 eV
energy without entropy = 229.06688229 energy(sigma->0) = 229.10404562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5901797E+03 (-0.5867783E+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 = 15098.58317529
-Hartree energ DENC = -20612.72385050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49401192
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03585656
eigenvalues EBANDS = -2917.29626228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.05711682 eV
energy without entropy = -361.09297338 energy(sigma->0) = -361.06906901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7182459E+02 (-0.7155757E+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 = 15098.58317529
-Hartree energ DENC = -20612.72385050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49401192
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03888275
eigenvalues EBANDS = -2989.12387729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.88170565 eV
energy without entropy = -432.92058839 energy(sigma->0) = -432.89466656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1621826E+01 (-0.1619128E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2833045 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44252E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -20612.72385050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49401192
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926608
eigenvalues EBANDS = -2990.74608668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50353170 eV
energy without entropy = -434.54279778 energy(sigma->0) = -434.51662040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581720E+02 (-0.1472514E+02)
number of electron 183.9999956 magnetization
augmentation part 6.3915856 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21040.78783657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.71113755
PAW double counting = 10140.52439754 -9995.03616198
entropy T*S EENTRO = 0.04874123
eigenvalues EBANDS = -2536.97149310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68633445 eV
energy without entropy = -388.73507568 energy(sigma->0) = -388.70258152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466241E+01 (-0.1322037E+01)
number of electron 183.9999957 magnetization
augmentation part 6.1025421 magnetization
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21184.33268358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.89042723
PAW double counting = 15069.41748848 -14924.66221569
entropy T*S EENTRO = 0.03794186
eigenvalues EBANDS = -2397.39593236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22009317 eV
energy without entropy = -385.25803503 energy(sigma->0) = -385.23274046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1429241E+01 (-0.2659926E+00)
number of electron 183.9999957 magnetization
augmentation part 6.1982238 magnetization
Broyden mixing:
rms(total) = 0.43728E+00 rms(broyden)= 0.43719E+00
rms(prec ) = 0.45644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
2.2475 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21258.64954300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.86398739
PAW double counting = 17313.32200512 -17168.78289177
entropy T*S EENTRO = 0.03825005
eigenvalues EBANDS = -2325.40754082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.79085215 eV
energy without entropy = -383.82910220 energy(sigma->0) = -383.80360217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5317181E+00 (-0.1573319E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1706034 magnetization
Broyden mixing:
rms(total) = 0.13029E+00 rms(broyden)= 0.13014E+00
rms(prec ) = 0.14888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
2.2901 1.1148 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21339.70214767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92773127
PAW double counting = 18978.54162279 -18834.30674562
entropy T*S EENTRO = 0.01825007
eigenvalues EBANDS = -2247.56272582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25913408 eV
energy without entropy = -383.27738416 energy(sigma->0) = -383.26521744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9208987E-01 (-0.1680637E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1605287 magnetization
Broyden mixing:
rms(total) = 0.12230E+00 rms(broyden)= 0.12220E+00
rms(prec ) = 0.14112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
2.2637 1.1835 0.8833 0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21358.92366145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45343457
PAW double counting = 19073.11618343 -18928.85779527
entropy T*S EENTRO = 0.05408014
eigenvalues EBANDS = -2228.83416652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16704421 eV
energy without entropy = -383.22112435 energy(sigma->0) = -383.18507093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1206643E-01 (-0.5216107E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1622670 magnetization
Broyden mixing:
rms(total) = 0.89664E-01 rms(broyden)= 0.89364E-01
rms(prec ) = 0.10493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
2.2823 1.3043 0.9588 0.9588 0.6184 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21367.01680540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56626479
PAW double counting = 19064.56611928 -18920.27572470
entropy T*S EENTRO = 0.04981028
eigenvalues EBANDS = -2220.86952293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15497778 eV
energy without entropy = -383.20478807 energy(sigma->0) = -383.17158121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3198974E-01 (-0.4360090E-02)
number of electron 183.9999957 magnetization
augmentation part 6.1580510 magnetization
Broyden mixing:
rms(total) = 0.68249E-01 rms(broyden)= 0.68195E-01
rms(prec ) = 0.82925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.2275 1.3944 1.1816 1.1816 0.9724 0.5296 0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21378.50321721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82261961
PAW double counting = 19091.75017200 -18947.43488451
entropy T*S EENTRO = 0.05122771
eigenvalues EBANDS = -2209.63378653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12298805 eV
energy without entropy = -383.17421576 energy(sigma->0) = -383.14006395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3241208E-02 (-0.1086042E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1583928 magnetization
Broyden mixing:
rms(total) = 0.96215E-01 rms(broyden)= 0.96066E-01
rms(prec ) = 0.10889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.2817 2.2817 1.0870 1.0870 0.6506 0.6506 0.5877 0.5877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21392.60512772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03528836
PAW double counting = 19072.53692517 -18928.18057196
entropy T*S EENTRO = 0.05625588
eigenvalues EBANDS = -2195.78739747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11974684 eV
energy without entropy = -383.17600272 energy(sigma->0) = -383.13849880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2536228E-01 (-0.4623727E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1543827 magnetization
Broyden mixing:
rms(total) = 0.36063E-01 rms(broyden)= 0.35765E-01
rms(prec ) = 0.45970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.5581 2.5581 1.0813 1.0813 0.6069 0.6069 0.7081 0.7081 0.5969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21407.33819231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26500427
PAW double counting = 19045.56050546 -18901.16540392
entropy T*S EENTRO = 0.05131139
eigenvalues EBANDS = -2181.29249033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09438456 eV
energy without entropy = -383.14569595 energy(sigma->0) = -383.11148836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1262612E-02 (-0.1756553E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1518862 magnetization
Broyden mixing:
rms(total) = 0.21069E-01 rms(broyden)= 0.20938E-01
rms(prec ) = 0.29628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.8178 2.6228 1.1383 1.1383 1.0262 0.6112 0.6112 0.6289 0.6289 0.5587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21419.27125113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44901828
PAW double counting = 19039.08797954 -18894.67375121
entropy T*S EENTRO = 0.05019509
eigenvalues EBANDS = -2169.56019341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09312195 eV
energy without entropy = -383.14331704 energy(sigma->0) = -383.10985364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4709713E-02 (-0.1218114E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1509874 magnetization
Broyden mixing:
rms(total) = 0.25180E-01 rms(broyden)= 0.25130E-01
rms(prec ) = 0.31330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
3.0793 2.5507 1.1511 1.1511 0.9888 0.6329 0.6329 0.6702 0.6702 0.5100
0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21428.43257742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55881455
PAW double counting = 19028.28880158 -18883.86402916
entropy T*S EENTRO = 0.05018044
eigenvalues EBANDS = -2160.52390254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09783166 eV
energy without entropy = -383.14801210 energy(sigma->0) = -383.11455847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4022459E-02 (-0.7340062E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1517102 magnetization
Broyden mixing:
rms(total) = 0.16692E-01 rms(broyden)= 0.16625E-01
rms(prec ) = 0.21780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
3.6608 2.5057 1.2466 1.2466 1.0559 1.0559 0.9820 0.6321 0.6321 0.5437
0.5437 0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21433.42743409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59867665
PAW double counting = 19019.10140666 -18874.67106387
entropy T*S EENTRO = 0.05115073
eigenvalues EBANDS = -2155.57947109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10185412 eV
energy without entropy = -383.15300485 energy(sigma->0) = -383.11890436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9768651E-02 (-0.3279027E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1504958 magnetization
Broyden mixing:
rms(total) = 0.10963E-01 rms(broyden)= 0.10917E-01
rms(prec ) = 0.14087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
4.1654 2.4551 2.0953 1.0754 1.0754 0.9744 0.9356 0.9356 0.6282 0.6282
0.5210 0.5210 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21442.61548114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67119626
PAW double counting = 19005.83361701 -18861.39639933
entropy T*S EENTRO = 0.05018726
eigenvalues EBANDS = -2146.47962372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11162277 eV
energy without entropy = -383.16181003 energy(sigma->0) = -383.12835186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9530857E-02 (-0.2224980E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1500355 magnetization
Broyden mixing:
rms(total) = 0.83275E-02 rms(broyden)= 0.83241E-02
rms(prec ) = 0.10140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
4.9043 2.4575 2.3496 1.2203 1.0754 1.0754 0.9417 0.9417 0.6265 0.6265
0.6857 0.5302 0.5302 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21448.39674086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70295166
PAW double counting = 19003.77432358 -18859.33855222
entropy T*S EENTRO = 0.05054173
eigenvalues EBANDS = -2140.73855841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12115363 eV
energy without entropy = -383.17169536 energy(sigma->0) = -383.13800087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5794603E-02 (-0.9092686E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1502332 magnetization
Broyden mixing:
rms(total) = 0.74331E-02 rms(broyden)= 0.74270E-02
rms(prec ) = 0.86135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
5.2652 2.5266 2.5266 1.2428 1.0695 1.0695 1.0673 1.0673 0.6305 0.6305
0.7173 0.7173 0.5281 0.5281 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21451.14847873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70852604
PAW double counting = 19001.17491672 -18856.73753506
entropy T*S EENTRO = 0.05042686
eigenvalues EBANDS = -2137.99968495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12694823 eV
energy without entropy = -383.17737509 energy(sigma->0) = -383.14375718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5742679E-02 (-0.3263163E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1501425 magnetization
Broyden mixing:
rms(total) = 0.40962E-02 rms(broyden)= 0.40867E-02
rms(prec ) = 0.50107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
6.2816 3.0474 2.4660 1.6290 1.2157 1.2157 0.9660 0.9660 0.8653 0.8148
0.8148 0.6280 0.6280 0.5276 0.5276 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21452.47384485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70593730
PAW double counting = 19006.23569049 -18861.79884353
entropy T*S EENTRO = 0.05047405
eigenvalues EBANDS = -2136.67698525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13269091 eV
energy without entropy = -383.18316496 energy(sigma->0) = -383.14951559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6562805E-02 (-0.4132002E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1502729 magnetization
Broyden mixing:
rms(total) = 0.39897E-02 rms(broyden)= 0.39713E-02
rms(prec ) = 0.45078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
6.8127 3.0849 2.3240 1.9114 1.1865 1.1865 1.0141 1.0141 0.6278 0.6278
0.9839 0.8107 0.8107 0.7682 0.5259 0.5259 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21453.99586875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69908941
PAW double counting = 19011.41493972 -18866.97712550
entropy T*S EENTRO = 0.05069943
eigenvalues EBANDS = -2135.15586891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13925372 eV
energy without entropy = -383.18995314 energy(sigma->0) = -383.15615353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2046456E-02 (-0.9570703E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1502285 magnetization
Broyden mixing:
rms(total) = 0.26981E-02 rms(broyden)= 0.26965E-02
rms(prec ) = 0.31111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
7.0386 3.1413 2.2965 1.7416 1.7416 0.9875 0.9875 1.1110 0.9577 0.9577
0.9644 0.6271 0.6271 0.7474 0.7474 0.5267 0.5267 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.32341974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69657651
PAW double counting = 19010.81342650 -18866.37489504
entropy T*S EENTRO = 0.05064508
eigenvalues EBANDS = -2134.82851436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14130017 eV
energy without entropy = -383.19194525 energy(sigma->0) = -383.15818186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.2198542E-02 (-0.9836837E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1500767 magnetization
Broyden mixing:
rms(total) = 0.20040E-02 rms(broyden)= 0.20009E-02
rms(prec ) = 0.23427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
7.6204 3.9533 2.4416 2.4416 1.2447 1.2447 1.0812 1.0812 1.1386 0.9479
0.9479 0.6275 0.6275 0.8458 0.7867 0.7867 0.5266 0.5266 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.50928685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69336714
PAW double counting = 19011.56162483 -18867.12326050
entropy T*S EENTRO = 0.05062786
eigenvalues EBANDS = -2134.64145209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14349871 eV
energy without entropy = -383.19412657 energy(sigma->0) = -383.16037467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1763924E-02 (-0.1269219E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1499835 magnetization
Broyden mixing:
rms(total) = 0.13215E-02 rms(broyden)= 0.13099E-02
rms(prec ) = 0.14975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
7.8477 4.1690 2.4871 2.4871 1.2904 1.2904 1.2363 1.1735 1.1735 0.9652
0.9652 0.6275 0.6275 0.9082 0.7798 0.7798 0.7860 0.5267 0.5267 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.66217890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68938565
PAW double counting = 19012.87090588 -18868.43273249
entropy T*S EENTRO = 0.05051178
eigenvalues EBANDS = -2134.48603545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14526264 eV
energy without entropy = -383.19577442 energy(sigma->0) = -383.16209990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5062129E-03 (-0.1712133E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1499609 magnetization
Broyden mixing:
rms(total) = 0.84260E-03 rms(broyden)= 0.84233E-03
rms(prec ) = 0.95648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
8.0980 4.7373 2.5683 2.5683 1.5731 1.5731 1.1101 1.1101 0.9674 0.9674
1.0470 1.0470 0.6276 0.6276 0.8370 0.8370 0.7828 0.7828 0.5266 0.5266
0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.71112892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68900129
PAW double counting = 19012.26841967 -18867.83023531
entropy T*S EENTRO = 0.05053885
eigenvalues EBANDS = -2134.43724533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14576885 eV
energy without entropy = -383.19630770 energy(sigma->0) = -383.16261513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3638595E-03 (-0.1590694E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1499958 magnetization
Broyden mixing:
rms(total) = 0.38456E-03 rms(broyden)= 0.38297E-03
rms(prec ) = 0.45690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
8.1967 4.9729 2.5447 2.5447 1.7170 1.7170 1.2337 1.2337 0.9812 0.9812
0.6276 0.6276 1.0009 1.0009 0.9618 0.9618 0.8204 0.7709 0.7709 0.5266
0.5266 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.73745328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68832459
PAW double counting = 19011.94946838 -18867.51128005
entropy T*S EENTRO = 0.05054995
eigenvalues EBANDS = -2134.41062318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14613271 eV
energy without entropy = -383.19668266 energy(sigma->0) = -383.16298269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1658188E-03 (-0.5786356E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1500113 magnetization
Broyden mixing:
rms(total) = 0.28525E-03 rms(broyden)= 0.28453E-03
rms(prec ) = 0.34288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
8.4063 5.5036 2.9010 2.5653 1.8970 1.3995 1.3995 1.1271 1.1271 1.1433
1.1433 1.0884 0.9387 0.9387 0.6276 0.6276 0.8429 0.8429 0.7744 0.7744
0.5266 0.5266 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.75501847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68842571
PAW double counting = 19011.90543897 -18867.46732989
entropy T*S EENTRO = 0.05055697
eigenvalues EBANDS = -2134.39325270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14629853 eV
energy without entropy = -383.19685549 energy(sigma->0) = -383.16315085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1296345E-03 (-0.3401923E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1499999 magnetization
Broyden mixing:
rms(total) = 0.23161E-03 rms(broyden)= 0.23148E-03
rms(prec ) = 0.26694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
8.4918 5.7251 3.1028 2.4304 2.2803 1.4558 1.4558 1.1597 1.1597 0.9608
0.9608 1.0893 1.0893 1.0930 0.6276 0.6276 0.9191 0.9191 0.8128 0.7767
0.7767 0.5266 0.5266 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.76801831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68833873
PAW double counting = 19011.64344586 -18867.20532421
entropy T*S EENTRO = 0.05054689
eigenvalues EBANDS = -2134.38029801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14642816 eV
energy without entropy = -383.19697505 energy(sigma->0) = -383.16327713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4888536E-04 (-0.1791064E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1500133 magnetization
Broyden mixing:
rms(total) = 0.28125E-03 rms(broyden)= 0.28056E-03
rms(prec ) = 0.31981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
8.4927 5.9665 3.2531 2.5678 2.0601 2.0601 1.4703 1.4703 1.1170 1.1170
1.2108 0.9499 0.9499 1.0011 1.0011 0.6276 0.6276 0.9480 0.9480 0.7820
0.7820 0.7851 0.5266 0.5266 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.77852312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68836010
PAW double counting = 19011.61428060 -18867.17614943
entropy T*S EENTRO = 0.05056176
eigenvalues EBANDS = -2134.36988784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14647705 eV
energy without entropy = -383.19703880 energy(sigma->0) = -383.16333097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4370369E-04 (-0.1590932E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1500136 magnetization
Broyden mixing:
rms(total) = 0.21325E-03 rms(broyden)= 0.21281E-03
rms(prec ) = 0.23346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
8.6671 6.2892 3.9696 2.5751 2.2578 1.8471 1.8471 1.1169 1.1169 1.2917
1.2917 0.9660 0.9660 0.6276 0.6276 1.0652 1.0652 0.9529 0.9529 0.8905
0.7794 0.7794 0.7972 0.5266 0.5266 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.79148479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68840625
PAW double counting = 19011.57552019 -18867.13739449
entropy T*S EENTRO = 0.05056468
eigenvalues EBANDS = -2134.35701348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14652075 eV
energy without entropy = -383.19708543 energy(sigma->0) = -383.16337565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1715351E-04 (-0.8181932E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1500059 magnetization
Broyden mixing:
rms(total) = 0.12279E-03 rms(broyden)= 0.12218E-03
rms(prec ) = 0.13387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
8.7115 6.5016 4.2711 2.5145 2.5145 2.1328 2.1328 1.2650 1.2650 1.0812
1.0812 0.6276 0.6276 0.9604 0.9604 0.5266 0.5266 0.9841 0.9841 1.1370
0.9778 0.9623 0.9623 0.7791 0.7791 0.8070 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.80033831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68848065
PAW double counting = 19011.54871875 -18867.11059154
entropy T*S EENTRO = 0.05055662
eigenvalues EBANDS = -2134.34824496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14653791 eV
energy without entropy = -383.19709452 energy(sigma->0) = -383.16339011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8393254E-05 (-0.4098800E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1500059 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.58317529
-Hartree energ DENC = -21454.80164268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68843088
PAW double counting = 19011.58517323 -18867.14703760
entropy T*S EENTRO = 0.05055610
eigenvalues EBANDS = -2134.34690711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14654630 eV
energy without entropy = -383.19710240 energy(sigma->0) = -383.16339833
--------------------------------------------------------------------------------------------------------
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 -57.5685 2 -57.4050 3 -57.9544 4 -57.6498 5 -57.5238
6 -58.0379 7 -93.0475 8 -93.5077 9 -93.0271 10 -92.7778
11 -92.7378 12 -93.1938 13 -93.5964 14 -93.1324 15 -92.7948
16 -92.7660 17 -79.3487 18 -79.6866 19 -80.4182 20 -80.2349
21 -79.6068 22 -79.8465 23 -80.5248 24 -80.3075 25 -71.9662
26 -72.1697 27 -72.2495 28 -71.9149 29 -72.1343 30 -72.2873
31 -41.6849 32 -41.5917 33 -43.3947 34 -41.2004 35 -41.1563
36 -41.2613 37 -41.7512 38 -41.7863 39 -41.7207 40 -44.7421
41 -44.6808 42 -39.7271 43 -39.7140 44 -39.7797 45 -39.7800
46 -39.6864 47 -39.7765 48 -42.8839 49 -42.9019 50 -42.9394
51 -43.0446 52 -41.7946 53 -41.7172 54 -43.6098 55 -41.4751
56 -41.5454 57 -41.6239 58 -41.8290 59 -41.8594 60 -41.8101
61 -44.8425 62 -44.7488 63 -39.9116 64 -39.8342 65 -39.8167
66 -39.7991 67 -39.7209 68 -39.7733 69 -42.8844 70 -42.8863
71 -43.0103 72 -43.0264
E-fermi : -5.1575 XC(G=0): -1.0221 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0831 2.00000
2 -24.9955 2.00000
3 -24.5327 2.00000
4 -24.4401 2.00000
5 -24.2222 2.00000
6 -24.0423 2.00000
7 -23.7097 2.00000
8 -23.5097 2.00000
9 -20.6321 2.00000
10 -20.4928 2.00000
11 -20.3361 2.00000
12 -20.3021 2.00000
13 -19.5685 2.00000
14 -19.5336 2.00000
15 -17.3404 2.00000
16 -17.2135 2.00000
17 -16.8969 2.00000
18 -16.6834 2.00000
19 -16.4910 2.00000
20 -16.2578 2.00000
21 -13.7470 2.00000
22 -13.5818 2.00000
23 -13.3971 2.00000
24 -13.2183 2.00000
25 -12.8293 2.00000
26 -12.7423 2.00000
27 -12.5871 2.00000
28 -12.5015 2.00000
29 -12.2883 2.00000
30 -12.1345 2.00000
31 -11.7290 2.00000
32 -11.6208 2.00000
33 -11.4220 2.00000
34 -11.3304 2.00000
35 -11.2834 2.00000
36 -11.2786 2.00000
37 -10.5817 2.00000
38 -10.5231 2.00000
39 -10.2725 2.00000
40 -10.1677 2.00000
41 -10.0692 2.00000
42 -9.9105 2.00000
43 -9.8795 2.00000
44 -9.7706 2.00000
45 -9.6876 2.00000
46 -9.6840 2.00000
47 -9.6028 2.00000
48 -9.5378 2.00000
49 -9.4408 2.00000
50 -9.4134 2.00000
51 -9.3425 2.00000
52 -9.2584 2.00000
53 -9.1672 2.00000
54 -9.0803 2.00000
55 -9.0578 2.00000
56 -8.9138 2.00000
57 -8.8450 2.00000
58 -8.6903 2.00000
59 -8.6513 2.00000
60 -8.6243 2.00000
61 -8.4904 2.00000
62 -8.4587 2.00000
63 -8.2060 2.00000
64 -8.1608 2.00000
65 -8.1299 2.00000
66 -8.0519 2.00000
67 -7.9102 2.00000
68 -7.9065 2.00000
69 -7.8644 2.00000
70 -7.7763 2.00000
71 -7.5410 2.00000
72 -7.4702 2.00000
73 -7.4514 2.00000
74 -7.3416 2.00000
75 -7.2169 2.00000
76 -7.1243 2.00000
77 -7.0439 2.00000
78 -7.0141 2.00000
79 -6.9008 2.00000
80 -6.8384 2.00000
81 -6.8180 2.00000
82 -6.7267 2.00000
83 -6.7094 2.00000
84 -6.5412 2.00000
85 -6.1427 2.00000
86 -6.0493 2.00000
87 -5.9244 2.00000
88 -5.8689 2.00001
89 -5.3688 2.06014
90 -5.3614 2.05408
91 -5.3250 1.99815
92 -5.2888 1.88763
93 -0.8366 -0.00000
94 -0.7526 -0.00000
95 -0.3855 -0.00000
96 -0.2781 -0.00000
97 -0.1835 -0.00000
98 -0.1094 -0.00000
99 -0.0353 -0.00000
100 0.0183 -0.00000
101 0.1625 -0.00000
102 0.2604 0.00000
103 0.2797 0.00000
104 0.3455 0.00000
105 0.3889 0.00000
106 0.4168 0.00000
107 0.5270 0.00000
108 0.5603 0.00000
109 0.5858 0.00000
110 0.6240 0.00000
111 0.6735 0.00000
112 0.6808 0.00000
113 0.6966 0.00000
114 0.7162 0.00000
115 0.7567 0.00000
116 0.7976 0.00000
117 0.8136 0.00000
118 0.8305 0.00000
119 0.8541 0.00000
120 0.8744 0.00000
121 0.9148 0.00000
122 0.9288 0.00000
123 0.9636 0.00000
124 1.0652 0.00000
125 1.0826 0.00000
126 1.0874 0.00000
127 1.1040 0.00000
128 1.1396 0.00000
129 1.1514 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.246 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 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
-0.035 0.034 -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 4898.09769 4467.92667 5732.54603 706.79297 -465.55835 1273.21597
Hartree 6848.66101 6605.53006 8000.61027 607.47845 -394.50487 1221.72211
E(xc) -724.13528 -724.59074 -724.36079 0.27498 -0.30249 0.03749
Local -13736.46242-13062.86680-15702.42144 -1307.33430 838.27408 -2497.15947
n-local -65.32604 -62.69429 -64.47978 -0.59677 -0.21758 -1.93527
augment 10.88552 10.17937 10.07433 -0.32509 1.44625 -0.01068
Kinetic 2748.19471 2743.46141 2725.65832 -5.50093 21.32866 5.60104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3220704 -10.2915757 -9.6103150 0.7893025 0.4656918 1.4711987
in kB -1.3034728 -1.8321033 -1.7108254 0.1405114 0.0829023 0.2619024
external PRESSURE = -1.6154672 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 0.543E-04 -.182E-04 0.541E-04
0.617E+02 0.183E+03 0.283E+02 -.613E+02 -.180E+03 -.280E+02 -.313E+00 -.304E+01 -.265E+00 0.712E-04 -.734E-05 0.227E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.250E+00 0.454E-04 0.222E-04 0.222E-04
-.138E+03 -.337E+02 -.105E+03 0.135E+03 0.339E+02 0.103E+03 0.279E+01 -.182E+00 0.254E+01 -.419E-04 -.745E-04 -.398E-04
0.506E+02 -.747E+02 -.109E+03 -.476E+02 0.741E+02 0.108E+03 -.289E+01 0.508E+00 0.125E+01 -.717E-04 -.924E-04 -.942E-04
0.501E+02 -.154E+03 -.632E+02 -.479E+02 0.152E+03 0.619E+02 -.220E+01 0.165E+01 0.124E+01 -.177E-04 -.159E-03 0.617E-04
0.888E+02 0.550E+02 -.800E+00 -.909E+02 -.568E+02 -.790E+00 0.214E+01 0.181E+01 0.158E+01 0.850E-04 -.585E-06 0.468E-04
0.120E+03 0.231E+02 -.215E+02 -.120E+03 -.259E+02 0.232E+02 0.147E+00 0.286E+01 -.165E+01 0.547E-04 -.571E-04 0.565E-04
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-.338E+02 0.102E+03 0.783E+02 0.351E+02 -.102E+03 -.794E+02 -.133E+01 0.603E+00 0.108E+01 -.578E-04 0.545E-04 0.737E-04
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-.512E+02 -.537E+02 -.441E+02 0.495E+02 0.567E+02 0.453E+02 0.187E+01 -.301E+01 -.115E+01 0.669E-05 -.940E-04 -.538E-04
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0.463E+02 0.107E+03 0.917E+02 -.482E+02 -.108E+03 -.933E+02 0.177E+01 0.473E+00 0.164E+01 -.130E-03 0.316E-03 0.189E-03
0.648E+02 0.117E+03 -.105E+03 -.662E+02 -.118E+03 0.107E+03 0.146E+01 0.140E+00 -.188E+01 -.514E-04 0.319E-04 -.299E-03
-.790E+02 -.651E+02 0.263E+03 0.115E+03 0.624E+02 -.273E+03 -.360E+02 0.267E+01 0.104E+02 0.951E-04 -.736E-04 0.642E-04
0.854E+02 -.559E+02 -.103E+03 -.922E+02 0.531E+02 0.121E+03 0.686E+01 0.284E+01 -.177E+02 0.291E-04 -.317E-04 0.339E-04
0.698E+02 -.111E+03 0.243E+03 -.360E+02 0.103E+03 -.242E+03 -.338E+02 0.868E+01 -.172E+01 0.587E-04 -.127E-03 0.566E-04
0.239E+03 -.228E+03 -.518E+02 -.223E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.858E+01 0.792E-04 -.153E-03 0.110E-03
-.465E+02 0.156E+02 0.301E+03 0.310E+02 -.442E+02 -.319E+03 0.155E+02 0.287E+02 0.185E+02 -.239E-04 -.121E-03 -.409E-05
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-.314E+03 -.174E+03 -.275E+02 0.341E+03 0.160E+03 0.415E+01 -.264E+02 0.139E+02 0.233E+02 -.180E-03 -.252E-03 -.377E-05
0.919E+01 0.522E+02 -.974E+01 -.954E+01 -.536E+02 0.106E+02 0.288E+00 0.137E+01 -.834E+00 0.881E-04 0.269E-04 -.540E-04
0.104E+03 0.418E+02 -.207E+03 -.103E+03 -.571E+02 0.210E+03 -.106E+01 0.153E+02 -.322E+01 -.181E-04 0.146E-03 0.588E-05
0.460E+02 -.122E+03 0.854E+02 -.610E+02 0.123E+03 -.913E+02 0.147E+02 -.897E+00 0.578E+01 -.123E-03 -.146E-04 -.327E-04
-.523E+02 0.136E+03 0.704E+00 0.512E+02 -.137E+03 -.318E+00 0.107E+01 0.734E+00 -.419E+00 -.204E-04 0.726E-04 -.647E-04
-.766E+02 0.822E+02 -.215E+03 0.633E+02 -.875E+02 0.221E+03 0.133E+02 0.530E+01 -.573E+01 -.173E-04 0.607E-04 -.321E-03
-.775E+02 0.187E+03 0.103E+03 0.636E+02 -.189E+03 -.109E+03 0.139E+02 0.133E+01 0.608E+01 -.167E-05 0.318E-03 0.199E-03
0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.551E-05 0.281E-05 0.188E-04
0.102E+02 -.738E+02 -.428E+02 -.903E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.886E-05 -.152E-04 0.177E-04
0.464E+02 -.463E+02 0.776E+02 -.526E+02 0.497E+02 -.816E+02 0.614E+01 -.335E+01 0.395E+01 0.256E-04 -.179E-04 0.667E-05
0.276E+02 0.634E+02 -.495E+02 -.283E+02 -.657E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.204E-04 -.407E-05 0.567E-05
-.350E+02 0.602E+02 0.341E+02 0.397E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.197E+01 0.158E-04 -.755E-05 0.105E-04
0.503E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.167E-04 -.606E-05 0.133E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.522E-05 0.432E-05 -.136E-04
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.227E-05 0.263E-05 0.315E-04
0.378E+01 0.677E+02 0.278E+02 -.526E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.224E-04 -.863E-05 -.624E-05
0.651E+02 -.601E+02 0.934E+02 -.697E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.566E+01 -.824E-05 -.286E-05 -.264E-04
0.114E+03 0.254E+00 -.450E+02 -.121E+03 -.213E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.348E-04 -.255E-04 0.438E-04
-.962E+01 -.346E+02 0.496E+02 0.106E+02 0.355E+02 -.524E+02 -.103E+01 -.874E+00 0.287E+01 0.249E-04 -.473E-05 0.168E-04
0.105E+02 -.631E+02 -.276E+02 -.106E+02 0.656E+02 0.295E+02 0.639E-01 -.245E+01 -.189E+01 0.187E-04 -.151E-04 0.398E-05
-.758E+01 0.408E+02 -.918E+01 0.909E+01 -.428E+02 0.108E+02 -.151E+01 0.207E+01 -.162E+01 -.512E-05 0.185E-04 -.575E-05
-.361E+01 0.234E+02 0.589E+02 0.375E+01 -.243E+02 -.621E+02 -.192E+00 0.698E+00 0.305E+01 0.361E-05 0.196E-04 0.238E-04
0.279E+02 0.604E+02 -.196E+01 -.298E+02 -.625E+02 0.707E+00 0.194E+01 0.205E+01 0.126E+01 0.180E-04 -.415E-05 -.175E-04
-.140E+02 0.446E+02 -.333E+02 0.165E+02 -.461E+02 0.345E+02 -.247E+01 0.146E+01 -.123E+01 0.213E-05 0.861E-05 -.350E-04
0.875E+02 -.191E+02 -.267E+02 -.943E+02 0.214E+02 0.255E+02 0.675E+01 -.225E+01 0.113E+01 -.278E-04 0.249E-04 -.205E-05
-.173E+02 -.432E+02 -.797E+02 0.207E+02 0.475E+02 0.844E+02 -.339E+01 -.421E+01 -.473E+01 0.114E-04 0.374E-04 0.144E-04
-.373E+02 -.372E+02 0.703E+02 0.425E+02 0.392E+02 -.750E+02 -.526E+01 -.209E+01 0.451E+01 -.119E-04 -.608E-05 -.137E-05
0.107E+02 -.551E+02 -.595E+02 -.992E+01 0.583E+02 0.659E+02 -.116E+01 -.322E+01 -.641E+01 -.894E-05 -.168E-04 -.103E-04
-.223E+02 -.113E+02 -.863E+02 0.217E+02 0.113E+02 0.916E+02 0.585E+00 -.932E-01 -.523E+01 -.134E-04 -.563E-05 0.146E-05
-.958E+02 0.157E+02 -.776E+01 0.101E+03 -.175E+02 0.692E+01 -.491E+01 0.184E+01 0.850E+00 -.239E-04 -.146E-04 -.115E-04
-.387E+02 -.633E+02 0.759E+02 0.417E+02 0.701E+02 -.788E+02 -.302E+01 -.682E+01 0.290E+01 -.698E-05 -.225E-04 -.120E-04
0.116E+02 -.571E+01 -.850E+02 -.116E+02 0.473E+01 0.905E+02 0.237E+00 0.111E+01 -.532E+01 -.159E-04 -.855E-05 0.153E-04
0.287E+02 0.257E+02 -.111E+01 -.315E+02 -.298E+02 -.118E+01 0.307E+01 0.399E+01 0.239E+01 -.316E-04 -.217E-04 -.288E-04
0.374E+02 -.705E+02 -.113E+02 -.397E+02 0.753E+02 0.105E+02 0.229E+01 -.474E+01 0.929E+00 -.258E-04 -.415E-05 -.123E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.170E+00 -.493E+01 0.213E+01 -.692E-05 -.329E-04 0.116E-04
0.332E+01 -.364E+02 -.737E+02 -.309E+01 0.370E+02 0.790E+02 -.229E+00 -.559E+00 -.533E+01 -.679E-05 -.267E-04 0.396E-04
0.612E+02 -.166E+02 -.296E+00 -.659E+02 0.143E+02 -.808E+00 0.474E+01 0.232E+01 0.111E+01 -.107E-04 -.359E-04 0.881E-05
-.366E+02 -.895E+02 0.871E+02 0.387E+02 0.958E+02 -.921E+02 -.206E+01 -.627E+01 0.504E+01 -.441E-06 -.206E-04 -.339E-04
-.383E+02 -.906E+02 -.711E+02 0.386E+02 0.967E+02 0.767E+02 -.344E+00 -.605E+01 -.568E+01 -.157E-04 -.612E-05 0.427E-04
-.487E+02 0.155E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.726E+00 0.157E+00 0.298E+01 -.112E-04 0.150E-04 0.194E-04
-.733E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.840E+00 -.171E+01 -.179E-04 0.317E-05 -.292E-04
0.358E+02 0.467E+02 0.984E+00 -.384E+02 -.481E+02 -.142E-02 0.263E+01 0.133E+01 -.983E+00 -.182E-04 0.406E-04 0.131E-04
0.508E+01 0.304E+01 0.543E+02 -.562E+01 -.126E+01 -.568E+02 0.544E+00 -.178E+01 0.248E+01 -.135E-04 0.333E-04 0.337E-04
0.324E+02 -.638E+00 -.312E+02 -.347E+02 0.266E+01 0.315E+02 0.232E+01 -.202E+01 -.209E+00 -.463E-05 0.385E-05 -.431E-04
0.164E+02 0.592E+02 -.259E+02 -.175E+02 -.621E+02 0.263E+02 0.109E+01 0.286E+01 -.403E+00 -.362E-05 0.205E-04 -.492E-04
-.303E+02 -.574E+02 -.565E+02 0.316E+02 0.642E+02 0.582E+02 -.131E+01 -.684E+01 -.169E+01 0.659E-07 0.625E-04 -.233E-04
-.773E+02 0.578E+02 -.457E+02 0.830E+02 -.619E+02 0.471E+02 -.565E+01 0.413E+01 -.150E+01 0.416E-04 -.236E-04 -.325E-04
-.715E+02 0.122E+02 0.652E+02 0.767E+02 -.106E+02 -.700E+02 -.516E+01 -.155E+01 0.477E+01 0.911E-04 0.768E-04 -.587E-04
-.362E+02 0.840E+02 -.329E+02 0.382E+02 -.894E+02 0.372E+02 -.195E+01 0.538E+01 -.433E+01 0.265E-04 -.472E-04 0.102E-03
-----------------------------------------------------------------------------------------------
0.374E+02 -.578E+02 -.317E+02 0.782E-13 -.185E-12 0.924E-13 -.374E+02 0.578E+02 0.317E+02 -.158E-03 -.721E-03 -.213E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54427 10.52643 4.96503 0.005017 -0.002034 -0.000840
8.10398 7.92324 4.23240 -0.001966 -0.003147 0.003040
4.19790 9.10190 3.48407 -0.000506 -0.000365 -0.000890
19.26772 12.79215 7.22412 0.139833 0.052410 0.000793
16.41789 11.65435 7.28350 0.118143 -0.093336 0.223165
17.76310 15.53209 7.22334 0.001439 -0.003114 0.000463
8.16281 9.78715 4.33837 -0.004624 -0.000965 -0.006364
5.14385 10.69637 3.75007 -0.001396 0.000718 -0.000496
10.90683 10.77047 5.47773 -0.038385 0.026272 -0.009870
13.55657 9.46609 5.47270 0.002064 0.090499 -0.064115
11.33504 8.42882 7.34846 -0.025896 -0.053588 0.008322
18.09607 11.51849 6.51347 0.149600 0.039519 0.064211
19.19078 14.52292 6.55223 0.010659 0.030468 -0.011682
18.98498 8.46018 6.45295 0.026742 -0.039498 -0.008984
17.04222 6.42980 5.39660 -0.044181 0.051803 -0.005523
16.88320 7.35104 8.31823 0.069517 -0.008481 0.104305
8.54058 10.44842 2.87086 -0.003436 -0.012080 -0.010739
9.36194 10.19350 5.40188 -0.021878 0.009066 -0.002285
5.87896 11.21395 2.33624 -0.001460 0.008956 0.001244
4.08350 11.91801 4.15437 -0.002027 0.001548 0.006725
17.99896 11.68084 4.86647 -0.044050 0.023105 0.069173
18.66853 10.01802 6.87004 0.037033 0.012219 -0.004453
19.06010 14.30743 4.89496 0.002547 -0.004573 -0.000889
20.61828 15.35078 6.78712 0.007110 0.013530 -0.005925
11.94205 9.51003 6.10579 -0.066570 -0.040847 -0.012502
10.46288 9.18416 8.62710 -0.008622 -0.004687 0.016509
14.16075 11.08556 5.52209 -0.348274 0.008235 -0.134320
17.62619 7.41737 6.72462 -0.008433 -0.010345 -0.033041
17.94354 7.72597 9.62248 0.013320 0.005791 -0.005634
18.08922 5.17735 4.83493 -0.008954 -0.012401 -0.006490
6.19656 9.95395 5.84230 -0.001203 0.002194 -0.002638
6.78016 11.54285 5.32772 0.002000 0.002733 -0.002543
7.77484 10.85065 2.40960 0.000161 0.000405 -0.004602
7.94928 7.46338 5.21988 -0.001955 -0.005563 0.004381
9.05549 7.54235 3.83105 0.000631 -0.001319 0.001482
7.30069 7.58089 3.56208 0.001488 0.003961 0.001890
3.40235 9.22554 2.73321 0.001098 0.001715 0.000560
3.73172 8.74684 4.41683 0.000590 0.004435 -0.001474
4.87011 8.30576 3.12979 -0.001559 -0.002033 0.000893
5.32390 11.67476 1.68761 -0.005398 0.003758 -0.001781
3.23199 11.67134 4.54528 -0.005483 -0.009257 0.005762
11.39776 11.17006 4.13078 -0.005409 -0.004721 -0.012272
10.87312 11.94671 6.39409 0.007215 0.003783 0.007657
14.30286 8.44242 6.27560 -0.004698 0.059189 -0.039882
13.64600 9.12727 4.03137 -0.050816 -0.163265 -0.160000
10.39363 7.44544 6.74093 -0.007965 -0.011851 0.007523
12.52159 7.74372 7.93322 0.003331 0.001569 -0.000959
9.51531 9.51407 8.46174 -0.023227 0.005961 -0.002234
10.94343 9.79203 9.28582 0.002836 0.015228 0.018981
14.91008 11.36895 4.89508 0.005552 -0.049109 -0.233257
14.33059 11.52465 6.42334 -0.418552 0.052607 -0.097131
19.13695 12.82038 8.31952 0.010404 -0.007602 -0.008770
20.28689 12.41604 7.03829 0.116979 0.036999 0.008395
18.37572 12.52480 4.53546 -0.029115 -0.018690 0.006583
16.38529 11.44335 8.35784 0.202185 0.129552 0.189687
15.80729 10.88072 6.81149 0.201421 -0.147077 0.096296
15.94569 12.62749 7.08757 0.037368 0.066607 0.058584
17.74026 16.54069 6.78215 0.004493 -0.005287 0.000733
17.82449 15.64272 8.31744 0.000963 0.001752 -0.000078
16.80084 15.04946 6.99527 -0.001661 0.002420 0.002240
19.30185 15.05542 4.32598 -0.001415 -0.004871 -0.001891
20.62931 16.05144 7.45649 -0.000289 0.006014 0.000332
19.33181 8.36052 5.00121 -0.003184 0.002823 0.009024
20.16134 8.05477 7.27437 0.007792 0.000008 0.003991
15.78697 5.79379 5.88977 0.009601 -0.005407 -0.000628
16.79426 7.29017 4.20432 0.005751 -0.009612 0.007385
15.77088 8.33951 8.41949 -0.002570 0.003621 0.013322
16.36952 5.96200 8.49844 -0.001338 0.001181 -0.011336
18.13910 8.69800 9.85107 -0.011307 -0.032940 -0.012528
18.75383 7.14386 9.82349 -0.024149 0.014538 -0.009733
18.82810 5.40074 4.17316 0.017495 -0.001444 -0.019041
18.37578 4.42370 5.45478 0.009571 -0.027686 0.004169
-----------------------------------------------------------------------------------
total drift: -0.054749 -0.008388 -0.018085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1465462986 eV
energy without entropy= -383.1971023957 energy(sigma->0) = -383.16339833
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.499 0.013 2.184
5 0.676 1.523 0.018 2.216
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.906
10 0.680 0.991 0.241 1.912
11 0.679 0.983 0.237 1.899
12 0.667 0.969 0.341 1.977
13 0.672 0.959 0.318 1.950
14 0.674 0.967 0.275 1.915
15 0.679 0.981 0.237 1.897
16 0.680 0.979 0.237 1.896
17 1.244 2.950 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 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.199 0.006 3.179
26 0.963 2.237 0.014 3.214
27 0.971 2.233 0.015 3.219
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
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 0.161 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.163 0.003 0.000 0.166
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 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 33.12 55.82 3.04 91.99
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 729.200
User time (sec): 648.421
System time (sec): 80.779
Elapsed time (sec): 729.955
Maximum memory used (kb): 1307464.
Average memory used (kb): N/A
Minor page faults: 382765
Major page faults: 0
Voluntary context switches: 13137