iterations/neb0_image09_iter70_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 13:09:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.524 0.347- 31 1.10 32 1.10 8 1.83 7 1.84
2 0.281 0.394 0.301- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.151 0.453 0.249- 37 1.10 38 1.10 39 1.10 8 1.87
4 0.662 0.655 0.466- 53 1.07 52 1.10 13 1.92 12 2.02
5 0.580 0.577 0.553- 57 1.00 55 1.00 56 1.04 12 1.95
6 0.586 0.774 0.463- 59 1.09 60 1.09 58 1.10 13 1.89
7 0.278 0.486 0.307- 17 1.65 18 1.68 1 1.84 2 1.86
8 0.180 0.534 0.267- 20 1.66 19 1.68 1 1.83 3 1.87
9 0.365 0.534 0.382- 43 1.39 18 1.65 25 1.75
10 0.441 0.466 0.321- 44 1.42 45 1.62 27 1.66 25 1.88
11 0.383 0.411 0.504- 46 1.44 47 1.48 26 1.74 25 1.85
12 0.618 0.580 0.447- 21 1.70 22 1.71 5 1.95 4 2.02
13 0.639 0.736 0.416- 24 1.61 23 1.66 6 1.89 4 1.92
14 0.628 0.421 0.414- 64 1.46 63 1.49 22 1.62 28 1.77
15 0.558 0.326 0.345- 65 1.49 66 1.49 30 1.73 28 1.77
16 0.555 0.369 0.541- 67 1.49 68 1.51 29 1.72 28 1.77
17 0.293 0.516 0.208- 33 0.98 7 1.65
18 0.311 0.516 0.387- 9 1.65 7 1.68
19 0.206 0.561 0.174- 40 0.97 8 1.68
20 0.145 0.594 0.296- 41 0.96 8 1.66
21 0.582 0.596 0.362- 54 0.97 12 1.70
22 0.636 0.500 0.437- 14 1.62 12 1.71
23 0.630 0.720 0.309- 61 0.96 13 1.66
24 0.677 0.792 0.425- 62 0.96 13 1.61
25 0.392 0.457 0.398- 9 1.75 11 1.85 10 1.88
26 0.359 0.458 0.590- 48 1.01 49 1.01 11 1.74
27 0.427 0.537 0.271- 50 0.95 10 1.66
28 0.578 0.377 0.433- 14 1.77 16 1.77 15 1.77
29 0.592 0.385 0.626- 70 1.00 69 1.01 16 1.72
30 0.592 0.262 0.305- 72 1.02 71 1.02 15 1.73
31 0.216 0.496 0.407- 1 1.10
32 0.237 0.574 0.370- 1 1.10
33 0.270 0.541 0.177- 17 0.98
34 0.276 0.371 0.366- 2 1.10
35 0.313 0.376 0.274- 2 1.10
36 0.255 0.376 0.256- 2 1.10
37 0.124 0.459 0.199- 3 1.10
38 0.135 0.436 0.312- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.188 0.583 0.130- 19 0.97
41 0.118 0.579 0.323- 20 0.96
42 0.372 0.561 0.274-
43 0.375 0.586 0.439- 9 1.39
44 0.479 0.466 0.377- 10 1.42
45 0.441 0.400 0.259- 10 1.62
46 0.352 0.358 0.485- 11 1.44
47 0.426 0.388 0.541- 11 1.48
48 0.327 0.473 0.585- 26 1.01
49 0.376 0.485 0.635- 26 1.01
50 0.442 0.575 0.295- 27 0.95
51 0.367 0.608 0.282-
52 0.657 0.655 0.539- 4 1.10
53 0.698 0.654 0.468- 4 1.07
54 0.590 0.621 0.309- 21 0.97
55 0.591 0.613 0.595- 5 1.00
56 0.583 0.535 0.592- 5 1.04
57 0.549 0.581 0.528- 5 1.00
58 0.583 0.823 0.433- 6 1.10
59 0.585 0.782 0.535- 6 1.09
60 0.554 0.750 0.446- 6 1.09
61 0.632 0.756 0.266- 23 0.96
62 0.680 0.817 0.480- 24 0.96
63 0.634 0.415 0.315- 14 1.49
64 0.665 0.393 0.466- 14 1.46
65 0.517 0.292 0.376- 15 1.49
66 0.549 0.367 0.265- 15 1.49
67 0.519 0.418 0.560- 16 1.49
68 0.536 0.299 0.549- 16 1.51
69 0.595 0.433 0.644- 29 1.01
70 0.620 0.359 0.642- 29 1.00
71 0.616 0.272 0.259- 30 1.02
72 0.600 0.222 0.342- 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)
0.225875980 0.524313820 0.347311860
0.280776610 0.393838370 0.300913360
0.150548830 0.453050170 0.248904320
0.661945020 0.654757590 0.466307750
0.579731520 0.577471400 0.552866080
0.585852170 0.773524540 0.463225320
0.278064220 0.486444450 0.306529590
0.180473180 0.533751810 0.266758270
0.364837870 0.533518020 0.382287490
0.441000670 0.466076450 0.321183480
0.382773580 0.411486040 0.504213590
0.617747370 0.579770590 0.447397760
0.638811770 0.736110090 0.416192460
0.628414650 0.421276650 0.413850560
0.558147430 0.325654830 0.345149560
0.555316150 0.368781540 0.541046060
0.293497190 0.515840360 0.208213790
0.311276410 0.515844040 0.387486700
0.206184840 0.561292590 0.174482580
0.144992350 0.593932460 0.295745460
0.582047200 0.596272570 0.362436150
0.636364290 0.499500870 0.437410510
0.630114240 0.720107070 0.308997530
0.677423220 0.791719830 0.424948980
0.391937320 0.456748470 0.398488850
0.358701820 0.457759600 0.589991210
0.427385400 0.537298390 0.271362400
0.577958970 0.377436100 0.432553270
0.592326830 0.384800280 0.626181740
0.591522800 0.261722780 0.304681250
0.216472080 0.495737680 0.406967800
0.237054830 0.573919790 0.370241630
0.270450580 0.540958950 0.176554650
0.275663090 0.370644890 0.366472380
0.312743410 0.375521740 0.274395000
0.254556080 0.375724310 0.255595660
0.123996520 0.458877800 0.198910700
0.135327400 0.436283010 0.311919860
0.173071720 0.412941440 0.226325020
0.187761110 0.582928140 0.130197520
0.117697070 0.579297700 0.323468630
0.371852300 0.561130430 0.273505180
0.375498070 0.585834940 0.439285410
0.479318250 0.465610190 0.377094830
0.441053180 0.399511130 0.259483770
0.352495190 0.357735920 0.484621490
0.425895460 0.387701380 0.540798830
0.326720000 0.473226450 0.585114120
0.376055390 0.485279090 0.634717600
0.442401540 0.575017610 0.295435650
0.367407840 0.607984170 0.281963600
0.656657450 0.654841370 0.539020130
0.697602940 0.653672680 0.467504690
0.589873530 0.621341200 0.309139760
0.590863580 0.612572580 0.595155710
0.583480420 0.534888160 0.592209380
0.548984000 0.580767040 0.528168600
0.583457370 0.823216910 0.432928500
0.584896930 0.782103540 0.535222370
0.554143560 0.749612140 0.446399440
0.631531170 0.755757170 0.266122050
0.679906390 0.816697750 0.479698950
0.633940480 0.415319830 0.315437350
0.664828140 0.392590810 0.465630790
0.516647520 0.292004610 0.376481540
0.548764180 0.367084500 0.264523960
0.519349570 0.417758400 0.560137620
0.536473790 0.299131840 0.548874110
0.594832710 0.433395350 0.643974800
0.619715990 0.359054080 0.641555730
0.615792470 0.271915010 0.259183450
0.600394700 0.221609730 0.342251750
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)
0.22587598 0.52431382 0.34731186
0.28077661 0.39383837 0.30091336
0.15054883 0.45305017 0.24890432
0.66194502 0.65475759 0.46630775
0.57973152 0.57747140 0.55286608
0.58585217 0.77352454 0.46322532
0.27806422 0.48644445 0.30652959
0.18047318 0.53375181 0.26675827
0.36483787 0.53351802 0.38228749
0.44100067 0.46607645 0.32118348
0.38277358 0.41148604 0.50421359
0.61774737 0.57977059 0.44739776
0.63881177 0.73611009 0.41619246
0.62841465 0.42127665 0.41385056
0.55814743 0.32565483 0.34514956
0.55531615 0.36878154 0.54104606
0.29349719 0.51584036 0.20821379
0.31127641 0.51584404 0.38748670
0.20618484 0.56129259 0.17448258
0.14499235 0.59393246 0.29574546
0.58204720 0.59627257 0.36243615
0.63636429 0.49950087 0.43741051
0.63011424 0.72010707 0.30899753
0.67742322 0.79171983 0.42494898
0.39193732 0.45674847 0.39848885
0.35870182 0.45775960 0.58999121
0.42738540 0.53729839 0.27136240
0.57795897 0.37743610 0.43255327
0.59232683 0.38480028 0.62618174
0.59152280 0.26172278 0.30468125
0.21647208 0.49573768 0.40696780
0.23705483 0.57391979 0.37024163
0.27045058 0.54095895 0.17655465
0.27566309 0.37064489 0.36647238
0.31274341 0.37552174 0.27439500
0.25455608 0.37572431 0.25559566
0.12399652 0.45887780 0.19891070
0.13532740 0.43628301 0.31191986
0.17307172 0.41294144 0.22632502
0.18776111 0.58292814 0.13019752
0.11769707 0.57929770 0.32346863
0.37185230 0.56113043 0.27350518
0.37549807 0.58583494 0.43928541
0.47931825 0.46561019 0.37709483
0.44105318 0.39951113 0.25948377
0.35249519 0.35773592 0.48462149
0.42589546 0.38770138 0.54079883
0.32672000 0.47322645 0.58511412
0.37605539 0.48527909 0.63471760
0.44240154 0.57501761 0.29543565
0.36740784 0.60798417 0.28196360
0.65665745 0.65484137 0.53902013
0.69760294 0.65367268 0.46750469
0.58987353 0.62134120 0.30913976
0.59086358 0.61257258 0.59515571
0.58348042 0.53488816 0.59220938
0.54898400 0.58076704 0.52816860
0.58345737 0.82321691 0.43292850
0.58489693 0.78210354 0.53522237
0.55414356 0.74961214 0.44639944
0.63153117 0.75575717 0.26612205
0.67990639 0.81669775 0.47969895
0.63394048 0.41531983 0.31543735
0.66482814 0.39259081 0.46563079
0.51664752 0.29200461 0.37648154
0.54876418 0.36708450 0.26452396
0.51934957 0.41775840 0.56013762
0.53647379 0.29913184 0.54887411
0.59483271 0.43339535 0.64397480
0.61971599 0.35905408 0.64155573
0.61579247 0.27191501 0.25918345
0.60039470 0.22160973 0.34225175
position of ions in cartesian coordinates (Angst):
6.77627940 10.48627640 5.20967790
8.42329830 7.87676740 4.51370040
4.51646490 9.06100340 3.73356480
19.85835060 13.09515180 6.99461625
17.39194560 11.54942800 8.29299120
17.57556510 15.47049080 6.94837980
8.34192660 9.72888900 4.59794385
5.41419540 10.67503620 4.00137405
10.94513610 10.67036040 5.73431235
13.23002010 9.32152900 4.81775220
11.48320740 8.22972080 7.56320385
18.53242110 11.59541180 6.71096640
19.16435310 14.72220180 6.24288690
18.85243950 8.42553300 6.20775840
16.74442290 6.51309660 5.17724340
16.65948450 7.37563080 8.11569090
8.80491570 10.31680720 3.12320685
9.33829230 10.31688080 5.81230050
6.18554520 11.22585180 2.61723870
4.34977050 11.87864920 4.43618190
17.46141600 11.92545140 5.43654225
19.09092870 9.99001740 6.56115765
18.90342720 14.40214140 4.63496295
20.32269660 15.83439660 6.37423470
11.75811960 9.13496940 5.97733275
10.76105460 9.15519200 8.84986815
12.82156200 10.74596780 4.07043600
17.33876910 7.54872200 6.48829905
17.76980490 7.69600560 9.39272610
17.74568400 5.23445560 4.57021875
6.49416240 9.91475360 6.10451700
7.11164490 11.47839580 5.55362445
8.11351740 10.81917900 2.64831975
8.26989270 7.41289780 5.49708570
9.38230230 7.51043480 4.11592500
7.63668240 7.51448620 3.83393490
3.71989560 9.17755600 2.98366050
4.05982200 8.72566020 4.67879790
5.19215160 8.25882880 3.39487530
5.63283330 11.65856280 1.95296280
3.53091210 11.58595400 4.85202945
11.15556900 11.22260860 4.10257770
11.26494210 11.71669880 6.58928115
14.37954750 9.31220380 5.65642245
13.23159540 7.99022260 3.89225655
10.57485570 7.15471840 7.26932235
12.77686380 7.75402760 8.11198245
9.80160000 9.46452900 8.77671180
11.28166170 9.70558180 9.52076400
13.27204620 11.50035220 4.43153475
11.02223520 12.15968340 4.22945400
19.69972350 13.09682740 8.08530195
20.92808820 13.07345360 7.01257035
17.69620590 12.42682400 4.63709640
17.72590740 12.25145160 8.92733565
17.50441260 10.69776320 8.88314070
16.46952000 11.61534080 7.92252900
17.50372110 16.46433820 6.49392750
17.54690790 15.64207080 8.02833555
16.62430680 14.99224280 6.69599160
18.94593510 15.11514340 3.99183075
20.39719170 16.33395500 7.19548425
19.01821440 8.30639660 4.73156025
19.94484420 7.85181620 6.98446185
15.49942560 5.84009220 5.64722310
16.46292540 7.34169000 3.96785940
15.58048710 8.35516800 8.40206430
16.09421370 5.98263680 8.23311165
17.84498130 8.66790700 9.65962200
18.59147970 7.18108160 9.62333595
18.47377410 5.43830020 3.88775175
18.01184100 4.43219460 5.13377625
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2383
Maximum index for augmentation-charges 1423 (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) : 0.1448799E+04 (-0.4419474E+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 = 14998.99452634
-Hartree energ DENC = -20517.00853868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71179884
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06813683
eigenvalues EBANDS = -1102.68096451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.79863735 eV
energy without entropy = 1448.86677417 energy(sigma->0) = 1448.82134962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216453E+04 (-0.1141060E+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 = 14998.99452634
-Hartree energ DENC = -20517.00853868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71179884
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01900362
eigenvalues EBANDS = -2319.22130543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.34543687 eV
energy without entropy = 232.32643325 energy(sigma->0) = 232.33910233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5916121E+03 (-0.5874756E+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 = 14998.99452634
-Hartree energ DENC = -20517.00853868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71179884
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01354256
eigenvalues EBANDS = -2910.82794782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.26666658 eV
energy without entropy = -359.28020914 energy(sigma->0) = -359.27118077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6957337E+02 (-0.6921004E+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 = 14998.99452634
-Hartree energ DENC = -20517.00853868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71179884
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01744531
eigenvalues EBANDS = -2980.40522319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.84003921 eV
energy without entropy = -428.85748451 energy(sigma->0) = -428.84585431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1583872E+01 (-0.1580014E+01)
number of electron 184.0000089 magnetization
augmentation part 8.3356965 magnetization
Broyden mixing:
rms(total) = 0.42933E+01 rms(broyden)= 0.42908E+01
rms(prec ) = 0.44595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -20517.00853868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71179884
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01733652
eigenvalues EBANDS = -2981.98898690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.42391170 eV
energy without entropy = -430.44124822 energy(sigma->0) = -430.42969054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4774915E+02 (-0.1582030E+02)
number of electron 184.0000085 magnetization
augmentation part 6.3279423 magnetization
Broyden mixing:
rms(total) = 0.20953E+01 rms(broyden)= 0.20945E+01
rms(prec ) = 0.21330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
1.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -20949.83248849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32318548
PAW double counting = 10021.14453946 -9875.60559280
entropy T*S EENTRO = 0.01171993
eigenvalues EBANDS = -2521.95235495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67475943 eV
energy without entropy = -382.68647936 energy(sigma->0) = -382.67866607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3408089E+01 (-0.1255891E+01)
number of electron 184.0000085 magnetization
augmentation part 6.0771239 magnetization
Broyden mixing:
rms(total) = 0.10555E+01 rms(broyden)= 0.10553E+01
rms(prec ) = 0.10812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
1.2662 1.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21081.41034004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.87900147
PAW double counting = 14657.85463624 -14512.90149174
entropy T*S EENTRO = 0.01327812
eigenvalues EBANDS = -2393.93798613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.26667014 eV
energy without entropy = -379.27994826 energy(sigma->0) = -379.27109618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1515864E+01 (-0.2003541E+00)
number of electron 184.0000084 magnetization
augmentation part 6.1617758 magnetization
Broyden mixing:
rms(total) = 0.42798E+00 rms(broyden)= 0.42794E+00
rms(prec ) = 0.44728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.2758 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21159.10986082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.03801480
PAW double counting = 16879.73065247 -16735.00243208
entropy T*S EENTRO = 0.01516614
eigenvalues EBANDS = -2318.65857852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.75080607 eV
energy without entropy = -377.76597222 energy(sigma->0) = -377.75586146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5919970E+00 (-0.6715702E-01)
number of electron 184.0000084 magnetization
augmentation part 6.1223490 magnetization
Broyden mixing:
rms(total) = 0.94263E-01 rms(broyden)= 0.94177E-01
rms(prec ) = 0.11464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
2.2688 1.0088 1.0088 1.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21246.44670779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.31225070
PAW double counting = 18498.39800989 -18353.96539154
entropy T*S EENTRO = 0.01311318
eigenvalues EBANDS = -2234.70631543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.15880906 eV
energy without entropy = -377.17192224 energy(sigma->0) = -377.16318012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5742546E-01 (-0.9174229E-02)
number of electron 184.0000084 magnetization
augmentation part 6.1215581 magnetization
Broyden mixing:
rms(total) = 0.65110E-01 rms(broyden)= 0.65092E-01
rms(prec ) = 0.82959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
2.1977 1.0958 1.0958 0.9261 1.6963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21267.60199624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76633000
PAW double counting = 18518.02857261 -18373.53352584
entropy T*S EENTRO = 0.01362937
eigenvalues EBANDS = -2214.01062543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.10138360 eV
energy without entropy = -377.11501297 energy(sigma->0) = -377.10592673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3926348E-01 (-0.2782309E-02)
number of electron 184.0000084 magnetization
augmentation part 6.1209465 magnetization
Broyden mixing:
rms(total) = 0.35389E-01 rms(broyden)= 0.35380E-01
rms(prec ) = 0.52477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.3844 2.3844 0.9460 0.9460 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21289.74301688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15908266
PAW double counting = 18515.99455944 -18371.43338877
entropy T*S EENTRO = 0.01395976
eigenvalues EBANDS = -2192.28954827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.06212013 eV
energy without entropy = -377.07607989 energy(sigma->0) = -377.06677338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1934368E-01 (-0.1382954E-02)
number of electron 184.0000084 magnetization
augmentation part 6.1173479 magnetization
Broyden mixing:
rms(total) = 0.20658E-01 rms(broyden)= 0.20654E-01
rms(prec ) = 0.34291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
3.0694 2.4694 1.1572 1.1572 1.0056 1.0141 1.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21311.06155108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50684988
PAW double counting = 18498.72755450 -18354.12013829
entropy T*S EENTRO = 0.01366450
eigenvalues EBANDS = -2171.34538790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.04277644 eV
energy without entropy = -377.05644095 energy(sigma->0) = -377.04733128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7360892E-03 (-0.1760094E-02)
number of electron 184.0000084 magnetization
augmentation part 6.1152164 magnetization
Broyden mixing:
rms(total) = 0.14275E-01 rms(broyden)= 0.14267E-01
rms(prec ) = 0.22023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
3.2012 2.5195 1.2714 1.2714 1.0216 0.9579 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21331.40051202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76717896
PAW double counting = 18477.72368853 -18333.08586363
entropy T*S EENTRO = 0.01372228
eigenvalues EBANDS = -2151.29648642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.04204035 eV
energy without entropy = -377.05576264 energy(sigma->0) = -377.04661445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1330261E-01 (-0.8553777E-03)
number of electron 184.0000084 magnetization
augmentation part 6.1149051 magnetization
Broyden mixing:
rms(total) = 0.11003E-01 rms(broyden)= 0.10995E-01
rms(prec ) = 0.15610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
3.7072 2.5087 1.8353 1.1153 1.1153 1.0750 1.0750 1.0151 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21341.79320015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82706880
PAW double counting = 18454.68977346 -18310.04734677
entropy T*S EENTRO = 0.01384554
eigenvalues EBANDS = -2140.98171580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.05534297 eV
energy without entropy = -377.06918851 energy(sigma->0) = -377.05995815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9614815E-02 (-0.2668077E-03)
number of electron 184.0000084 magnetization
augmentation part 6.1150843 magnetization
Broyden mixing:
rms(total) = 0.56280E-02 rms(broyden)= 0.56251E-02
rms(prec ) = 0.87285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7471
5.2301 2.6418 2.4020 1.0500 1.0500 1.0950 1.0950 0.9980 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21350.28859850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88436082
PAW double counting = 18450.48816424 -18305.84147069
entropy T*S EENTRO = 0.01391094
eigenvalues EBANDS = -2132.55755655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.06495778 eV
energy without entropy = -377.07886873 energy(sigma->0) = -377.06959477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7917931E-02 (-0.1481810E-03)
number of electron 184.0000084 magnetization
augmentation part 6.1147377 magnetization
Broyden mixing:
rms(total) = 0.46271E-02 rms(broyden)= 0.46256E-02
rms(prec ) = 0.61032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
5.8094 2.7635 2.3889 1.1672 1.1672 1.1656 1.0362 1.0362 1.0623 1.0623
0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21356.08015741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91731013
PAW double counting = 18451.10200979 -18306.45446428
entropy T*S EENTRO = 0.01401130
eigenvalues EBANDS = -2126.80781718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.07287571 eV
energy without entropy = -377.08688702 energy(sigma->0) = -377.07754615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8113136E-02 (-0.1023903E-03)
number of electron 184.0000084 magnetization
augmentation part 6.1146467 magnetization
Broyden mixing:
rms(total) = 0.45169E-02 rms(broyden)= 0.45150E-02
rms(prec ) = 0.53470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7588
6.0621 2.9591 2.3835 1.3156 1.3156 1.3134 1.0642 1.0642 0.9728 0.9728
0.8411 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21357.83758111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91321273
PAW double counting = 18455.38149934 -18310.73348166
entropy T*S EENTRO = 0.01401599
eigenvalues EBANDS = -2125.05488607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.08098885 eV
energy without entropy = -377.09500484 energy(sigma->0) = -377.08566085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6940816E-02 (-0.3698867E-04)
number of electron 184.0000084 magnetization
augmentation part 6.1144496 magnetization
Broyden mixing:
rms(total) = 0.31478E-02 rms(broyden)= 0.31474E-02
rms(prec ) = 0.36910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8543
6.8454 3.4169 2.3993 2.3993 1.0202 1.0202 1.1643 1.1643 0.9881 0.9881
0.9316 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21358.75691599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90484599
PAW double counting = 18463.48567219 -18318.83811505
entropy T*S EENTRO = 0.01399657
eigenvalues EBANDS = -2124.13364533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.08792967 eV
energy without entropy = -377.10192624 energy(sigma->0) = -377.09259519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4484547E-02 (-0.3454654E-04)
number of electron 184.0000084 magnetization
augmentation part 6.1144615 magnetization
Broyden mixing:
rms(total) = 0.15323E-02 rms(broyden)= 0.15314E-02
rms(prec ) = 0.19050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8907
7.3878 3.8324 2.4207 2.4207 1.1409 1.1409 1.2465 0.9102 1.0400 1.0400
1.0039 1.0039 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.49010002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89965407
PAW double counting = 18468.79046546 -18324.14198753
entropy T*S EENTRO = 0.01399788
eigenvalues EBANDS = -2123.40067600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09241421 eV
energy without entropy = -377.10641209 energy(sigma->0) = -377.09708017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2171822E-02 (-0.1656168E-04)
number of electron 184.0000084 magnetization
augmentation part 6.1145603 magnetization
Broyden mixing:
rms(total) = 0.17321E-02 rms(broyden)= 0.17311E-02
rms(prec ) = 0.19096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
7.5959 3.9676 2.4176 2.4176 1.0442 1.0442 1.2808 1.2808 1.0128 1.0128
1.0360 1.0360 1.0197 0.8929 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.63449891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89360273
PAW double counting = 18468.40939315 -18323.76054994
entropy T*S EENTRO = 0.01401388
eigenvalues EBANDS = -2123.25277887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09458603 eV
energy without entropy = -377.10859992 energy(sigma->0) = -377.09925733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6636354E-03 (-0.2496741E-05)
number of electron 184.0000084 magnetization
augmentation part 6.1144645 magnetization
Broyden mixing:
rms(total) = 0.92162E-03 rms(broyden)= 0.92140E-03
rms(prec ) = 0.10911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
7.8042 4.2352 2.5471 2.5471 1.0676 1.0676 1.4484 1.4484 0.9803 0.9803
1.0645 0.8992 0.9947 0.9947 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.73105102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89340861
PAW double counting = 18468.00983844 -18323.36115661
entropy T*S EENTRO = 0.01401209
eigenvalues EBANDS = -2123.15653312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09524967 eV
energy without entropy = -377.10926176 energy(sigma->0) = -377.09992037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8069556E-03 (-0.4932647E-05)
number of electron 184.0000084 magnetization
augmentation part 6.1144193 magnetization
Broyden mixing:
rms(total) = 0.50653E-03 rms(broyden)= 0.50567E-03
rms(prec ) = 0.63466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
7.9174 4.9555 2.6512 2.6512 1.9184 1.0651 1.0651 1.2662 1.2662 0.9870
0.9870 1.0112 1.0112 0.9706 0.9706 0.8288 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.79799426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89206929
PAW double counting = 18466.81153588 -18322.16265949
entropy T*S EENTRO = 0.01400682
eigenvalues EBANDS = -2123.08924681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09605663 eV
energy without entropy = -377.11006345 energy(sigma->0) = -377.10072557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4192504E-03 (-0.1099915E-05)
number of electron 184.0000084 magnetization
augmentation part 6.1144023 magnetization
Broyden mixing:
rms(total) = 0.28235E-03 rms(broyden)= 0.28229E-03
rms(prec ) = 0.37822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9543
8.4028 5.2905 3.0043 2.5666 2.1977 1.0861 1.0861 1.4161 1.2478 1.2478
0.9680 0.9680 0.9612 0.9612 0.9942 0.9942 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.84832830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89200964
PAW double counting = 18466.53251035 -18321.88376380
entropy T*S EENTRO = 0.01400652
eigenvalues EBANDS = -2123.03914222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09647588 eV
energy without entropy = -377.11048240 energy(sigma->0) = -377.10114472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2462407E-03 (-0.1339381E-05)
number of electron 184.0000084 magnetization
augmentation part 6.1144391 magnetization
Broyden mixing:
rms(total) = 0.29402E-03 rms(broyden)= 0.29384E-03
rms(prec ) = 0.33471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
8.3805 5.6774 3.0878 2.5317 2.1905 1.9231 1.0716 1.0716 1.2522 1.2522
0.9621 0.9621 1.0090 1.0090 0.9935 0.9768 0.9768 0.8758 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.90613677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89217974
PAW double counting = 18465.92209373 -18321.27338259
entropy T*S EENTRO = 0.01400531
eigenvalues EBANDS = -2122.98171349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09672212 eV
energy without entropy = -377.11072743 energy(sigma->0) = -377.10139055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9152530E-04 (-0.3320679E-06)
number of electron 184.0000084 magnetization
augmentation part 6.1144169 magnetization
Broyden mixing:
rms(total) = 0.12916E-03 rms(broyden)= 0.12906E-03
rms(prec ) = 0.16287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
8.4392 6.0521 3.4000 2.4818 2.4818 1.9348 1.0853 1.0853 1.2828 1.2828
1.2675 0.9500 0.9500 1.1205 0.9876 0.9876 0.9323 0.9323 0.8758 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.92990492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89240727
PAW double counting = 18465.99247374 -18321.34389489
entropy T*S EENTRO = 0.01400363
eigenvalues EBANDS = -2122.95813040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09681364 eV
energy without entropy = -377.11081727 energy(sigma->0) = -377.10148152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4877465E-04 (-0.2632932E-06)
number of electron 184.0000084 magnetization
augmentation part 6.1143978 magnetization
Broyden mixing:
rms(total) = 0.19926E-03 rms(broyden)= 0.19919E-03
rms(prec ) = 0.21416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9541
8.5133 6.2106 3.4579 2.4552 2.4552 1.8069 1.8069 1.0652 1.0652 1.1997
1.1997 0.9695 0.9695 1.2368 1.0220 1.0220 0.9242 0.9242 0.9416 0.8955
0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.94376348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89253464
PAW double counting = 18466.01939398 -18321.37082030
entropy T*S EENTRO = 0.01400352
eigenvalues EBANDS = -2122.94444271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09686242 eV
energy without entropy = -377.11086594 energy(sigma->0) = -377.10153026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2066094E-04 (-0.8201057E-07)
number of electron 184.0000084 magnetization
augmentation part 6.1144016 magnetization
Broyden mixing:
rms(total) = 0.10780E-03 rms(broyden)= 0.10778E-03
rms(prec ) = 0.12028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0210
8.6246 6.7659 4.3188 2.6327 2.6327 2.1392 1.0842 1.0842 1.3735 1.3735
1.4644 1.4644 0.9599 0.9599 0.9797 0.9797 1.0350 1.0350 0.9311 0.9311
0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.94374662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89235309
PAW double counting = 18466.06844431 -18321.41981188
entropy T*S EENTRO = 0.01400416
eigenvalues EBANDS = -2122.94435807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09688308 eV
energy without entropy = -377.11088724 energy(sigma->0) = -377.10155113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2217976E-04 (-0.1758870E-06)
number of electron 184.0000084 magnetization
augmentation part 6.1144225 magnetization
Broyden mixing:
rms(total) = 0.13398E-03 rms(broyden)= 0.13389E-03
rms(prec ) = 0.14026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
8.7309 6.7561 4.4311 2.6689 2.5796 2.1041 1.0775 1.0775 1.3742 1.3742
1.3874 1.3874 0.9599 0.9599 1.0054 1.0054 1.0376 1.0376 0.8833 0.8833
0.8401 0.7862 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.95068917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89234905
PAW double counting = 18466.07282312 -18321.42413330
entropy T*S EENTRO = 0.01400437
eigenvalues EBANDS = -2122.93749126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09690526 eV
energy without entropy = -377.11090963 energy(sigma->0) = -377.10157338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1461995E-05 (-0.3588986E-07)
number of electron 184.0000084 magnetization
augmentation part 6.1144225 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14998.99452634
-Hartree energ DENC = -21359.95373130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89239983
PAW double counting = 18466.05139598 -18321.40272224
entropy T*S EENTRO = 0.01400407
eigenvalues EBANDS = -2122.93448499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.09690672 eV
energy without entropy = -377.11091079 energy(sigma->0) = -377.10157474
--------------------------------------------------------------------------------------------------------
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 -57.6214 2 -57.5952 3 -58.0689 4 -57.7843 5 -57.2663
6 -57.7309 7 -93.2844 8 -93.5520 9 -94.0516 10 -92.2314
11 -92.8232 12 -93.6883 13 -93.4735 14 -92.9790 15 -92.6958
16 -92.7954 17 -79.7029 18 -80.1119 19 -80.5623 20 -80.3420
21 -79.6962 22 -79.6915 23 -80.2544 24 -80.3534 25 -71.4647
26 -72.3253 27 -70.9922 28 -71.9024 29 -72.3181 30 -72.1534
31 -41.9254 32 -41.7660 33 -43.7595 34 -41.3836 35 -41.2790
36 -41.4586 37 -41.8637 38 -41.9204 39 -41.8469 40 -44.9210
41 -44.8476 42 -42.0316 43 -41.1825 44 -39.6832 45 -38.7515
46 -40.0162 47 -39.9128 48 -43.0711 49 -43.0723 50 -43.0880
51 -41.1302 52 -41.7108 53 -41.8986 54 -43.8847 55 -42.2503
56 -41.8025 57 -42.2194 58 -41.6172 59 -41.5972 60 -41.4661
61 -44.7482 62 -44.8901 63 -39.6746 64 -39.7765 65 -39.6878
66 -39.5491 67 -39.6987 68 -39.7172 69 -43.1127 70 -43.2534
71 -42.8307 72 -42.8900
E-fermi : -4.5279 XC(G=0): -1.0307 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.0962 2.00000
3 -24.6178 2.00000
4 -24.5291 2.00000
5 -24.4357 2.00000
6 -24.0351 2.00000
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22 -13.7155 2.00000
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27 -12.5718 2.00000
28 -12.5446 2.00000
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88 -5.4281 2.00000
89 -5.2338 2.00001
90 -5.1147 2.00027
91 -4.9746 2.00700
92 -4.6930 1.99273
93 -1.7565 -0.00000
94 -0.8505 -0.00000
95 -0.7472 -0.00000
96 -0.3687 -0.00000
97 -0.2747 -0.00000
98 -0.1302 -0.00000
99 -0.1245 -0.00000
100 -0.0726 -0.00000
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107 0.4515 -0.00000
108 0.4836 -0.00000
109 0.5038 -0.00000
110 0.5753 -0.00000
111 0.6091 -0.00000
112 0.6345 -0.00000
113 0.6444 -0.00000
114 0.6830 -0.00000
115 0.7084 -0.00000
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117 0.7723 -0.00000
118 0.8222 0.00000
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120 0.8499 0.00000
121 0.8835 0.00000
122 0.9209 0.00000
123 0.9390 0.00000
124 0.9689 0.00000
125 0.9988 0.00000
126 1.0157 0.00000
127 1.0546 0.00000
128 1.0862 0.00000
129 1.1125 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
10.184 13.543 0.001 0.003 0.000 -0.002 -0.010 -0.001
13.543 18.008 0.001 0.004 0.000 -0.003 -0.013 -0.001
0.001 0.001 -4.317 0.002 -0.003 8.446 -0.003 0.005
0.003 0.004 0.002 -4.315 0.000 -0.003 8.442 -0.001
0.000 0.000 -0.003 0.000 -4.310 0.005 -0.001 8.433
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-0.010 -0.013 -0.003 8.442 -0.001 0.006 -18.651 0.002
-0.001 -0.001 0.005 -0.001 8.433 -0.010 0.002 -18.634
total augmentation occupancy for first ion, spin component: 1
7.535 -3.236 0.070 0.168 0.037 0.010 0.027 0.007
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0.070 -0.051 1.601 -0.007 -0.007 0.140 -0.004 0.006
0.168 -0.138 -0.007 1.614 0.021 -0.004 0.136 0.001
0.037 -0.020 -0.007 0.021 1.663 0.006 0.001 0.130
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0.027 -0.015 -0.004 0.136 0.001 -0.001 0.012 0.000
0.007 -0.004 0.006 0.001 0.130 0.001 0.000 0.011
------------------------ 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 4217.00806 4534.98474 6246.98942 402.83152 -573.02826 1150.96149
Hartree 6251.26929 6661.46578 8447.22202 378.50679 -485.39269 1047.62517
E(xc) -723.35870 -723.76997 -723.02270 -0.04476 -0.57383 -0.19349
Local -12456.58173-13186.74331-16653.05751 -778.13227 1034.35392 -2181.69785
n-local -67.04048 -59.42107 -70.43684 -0.46803 3.04486 5.32492
augment 10.77880 10.20132 9.33012 -0.20407 1.40229 -0.99001
Kinetic 2752.43555 2743.84136 2715.66909 -3.34085 22.88081 -13.53780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7264580 -6.6784125 -14.5436613 -0.8516733 2.6871048 7.4924365
in kB -0.4853632 -1.1888890 -2.5890583 -0.1516146 0.4783576 1.3338013
external PRESSURE = -1.4211035 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77628 10.48628 5.20968 -0.206976 0.005706 0.011896
8.42330 7.87677 4.51370 -0.084493 -0.160348 0.026258
4.51646 9.06100 3.73356 -0.114452 0.005479 -0.077511
19.85835 13.09515 6.99462 -2.721462 -0.721788 0.251501
17.39195 11.54943 8.29299 3.669443 -1.410632 -2.673090
17.57557 15.47049 6.94838 0.020520 -0.042459 -0.020158
8.34193 9.72889 4.59794 0.292262 -0.041893 0.041044
5.41420 10.67504 4.00137 -0.047823 0.028356 -0.043250
10.94514 10.67036 5.73431 1.105997 -2.981486 -0.647832
13.23002 9.32153 4.81775 -1.969393 -2.783469 0.163349
11.48321 8.22972 7.56320 0.594605 1.673685 -1.001597
18.53242 11.59541 6.71097 -0.057069 -0.567182 0.006018
19.16435 14.72220 6.24289 -1.024665 -1.581726 0.438201
18.85244 8.42553 6.20776 -0.499629 -0.673235 -0.566810
16.74442 6.51310 5.17724 -0.034572 0.114419 -0.268932
16.65948 7.37563 8.11569 0.044591 -0.292564 -0.209202
8.80492 10.31681 3.12321 0.095726 -0.011050 0.139928
9.33829 10.31688 5.81230 0.698579 0.535467 -0.634007
6.18555 11.22585 2.61724 -0.023262 -0.073279 0.147539
4.34977 11.87865 4.43618 0.093219 0.030329 -0.211203
17.46142 11.92545 5.43654 0.548313 -0.241619 0.891839
19.09093 9.99002 6.56116 -0.455768 2.284712 0.240981
18.90343 14.40214 4.63496 0.172576 -0.398388 0.089940
20.32270 15.83440 6.37423 1.188799 1.152959 -0.183172
11.75812 9.13497 5.97733 0.652085 0.247936 0.572499
10.76105 9.15519 8.84987 0.143499 -0.321321 -0.492574
12.82156 10.74597 4.07044 -2.564919 -2.943880 -1.363370
17.33877 7.54872 6.48830 0.226960 0.124209 0.332248
17.76980 7.69601 9.39273 -0.734506 0.311132 -0.278776
17.74568 5.23446 4.57022 0.121143 0.140248 0.024078
6.49416 9.91475 6.10452 -0.221440 0.006749 0.079729
7.11164 11.47840 5.55362 -0.123604 0.040341 0.017016
8.11352 10.81918 2.64832 -0.070480 0.062459 0.013060
8.26989 7.41290 5.49709 -0.023696 -0.052859 0.054565
9.38230 7.51043 4.11592 0.014958 0.155419 0.040214
7.63668 7.51449 3.83393 -0.035609 -0.052789 0.004592
3.71990 9.17756 2.98366 -0.053345 -0.099384 -0.001093
4.05982 8.72566 4.67880 -0.049263 -0.020955 -0.037676
5.19215 8.25883 3.39488 -0.019918 0.094433 -0.002712
5.63283 11.65856 1.95296 -0.101361 0.107512 -0.165355
3.53091 11.58595 4.85203 -0.305852 -0.004349 0.130924
11.15557 11.22261 4.10258 0.651416 2.523992 -0.655060
11.26494 11.71670 6.58928 0.368875 1.650457 1.037840
14.37955 9.31220 5.65642 1.330021 -0.091113 0.738877
13.23160 7.99022 3.89226 0.029334 1.342612 0.820651
10.57486 7.15472 7.26932 -0.629063 -0.798940 -0.144684
12.77686 7.75403 8.11198 0.142922 -0.053283 -0.109829
9.80160 9.46453 8.77671 -0.257595 0.088867 0.040112
11.28166 9.70558 9.52076 0.168586 0.072244 0.005016
13.27205 11.50035 4.43153 1.761493 3.467763 1.285525
11.02224 12.15968 4.22945 -1.258496 -1.651685 0.216315
19.69972 13.09683 8.08530 -0.326906 0.449568 0.294852
20.92809 13.07345 7.01257 1.016634 -0.450744 -0.973701
17.69621 12.42682 4.63710 0.335722 0.078653 0.221413
17.72591 12.25145 8.92734 0.602268 3.430399 2.236743
17.50441 10.69776 8.88314 0.184191 -2.158813 0.638547
16.46952 11.61534 7.92253 -4.131035 0.642349 -1.061516
17.50372 16.46434 6.49393 0.073387 0.321257 -0.147475
17.54691 15.64207 8.02834 0.222876 -0.077112 0.276947
16.62431 14.99224 6.69599 0.038197 -0.429316 -0.137051
18.94594 15.11514 3.99183 0.017233 0.362855 -0.217962
20.39719 16.33396 7.19548 0.054680 0.178079 0.132184
19.01821 8.30640 4.73156 0.139011 -0.179664 -0.105813
19.94484 7.85182 6.98446 0.399532 -0.584851 0.199729
15.49943 5.84009 5.64722 0.028449 0.114642 0.189829
16.46293 7.34169 3.96786 0.062183 0.042906 0.100367
15.58049 8.35517 8.40206 -0.097498 0.122578 -0.155743
16.09421 5.98264 8.23311 0.182660 0.200910 -0.036654
17.84498 8.66791 9.65962 0.126829 0.205592 0.256575
18.59148 7.18108 9.62334 0.701477 -0.478946 0.086048
18.47377 5.43830 3.88775 -0.036840 0.048413 0.035577
18.01184 4.43219 5.13378 -0.040259 -0.034565 0.093243
-----------------------------------------------------------------------------------
total drift: 0.008986 0.030022 -0.003324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -377.0969067194 eV
energy without entropy= -377.1109107860 energy(sigma->0) = -377.10157474
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.519 0.014 2.207
2 0.672 1.509 0.017 2.198
3 0.672 1.506 0.017 2.194
4 0.670 1.450 0.014 2.134
5 0.691 1.606 0.023 2.319
6 0.673 1.505 0.018 2.196
7 0.675 0.971 0.330 1.977
8 0.674 0.973 0.325 1.973
9 0.681 0.898 0.283 1.862
10 0.687 0.965 0.231 1.883
11 0.679 0.960 0.213 1.853
12 0.657 0.855 0.264 1.776
13 0.669 0.964 0.338 1.972
14 0.675 0.967 0.282 1.925
15 0.678 0.969 0.229 1.876
16 0.678 0.973 0.232 1.884
17 1.243 2.953 0.010 4.206
18 1.249 2.943 0.006 4.199
19 1.242 2.953 0.010 4.205
20 1.246 2.946 0.011 4.203
21 1.242 2.936 0.009 4.187
22 1.237 2.958 0.004 4.200
23 1.241 2.961 0.010 4.212
24 1.243 2.975 0.011 4.229
25 0.983 2.108 0.006 3.097
26 0.959 2.239 0.014 3.212
27 1.010 2.149 0.014 3.173
28 0.974 2.167 0.006 3.148
29 0.962 2.253 0.014 3.230
30 0.965 2.230 0.014 3.208
31 0.160 0.002 0.000 0.162
32 0.159 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 0.160 0.002 0.000 0.162
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.157 0.006 0.000 0.163
42 0.126 0.002 0.000 0.128
43 0.163 0.001 0.000 0.164
44 0.160 0.001 0.000 0.161
45 0.139 0.000 0.000 0.139
46 0.158 0.001 0.000 0.159
47 0.152 0.001 0.000 0.152
48 0.163 0.004 0.000 0.167
49 0.162 0.004 0.000 0.166
50 0.181 0.006 0.000 0.187
51 0.131 0.001 0.000 0.132
52 0.161 0.002 0.000 0.164
53 0.165 0.003 0.000 0.167
54 0.151 0.006 0.000 0.157
55 0.185 0.003 0.000 0.188
56 0.175 0.003 0.000 0.178
57 0.185 0.003 0.000 0.188
58 0.163 0.002 0.000 0.165
59 0.163 0.002 0.000 0.165
60 0.162 0.002 0.000 0.164
61 0.157 0.006 0.000 0.163
62 0.156 0.006 0.000 0.162
63 0.153 0.001 0.000 0.154
64 0.157 0.001 0.000 0.157
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.153 0.001 0.000 0.153
68 0.150 0.001 0.000 0.150
69 0.163 0.004 0.000 0.167
70 0.166 0.004 0.000 0.171
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.27 55.48 2.98 91.73
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 698.896
User time (sec): 616.405
System time (sec): 82.491
Elapsed time (sec): 698.628
Maximum memory used (kb): 1292876.
Average memory used (kb): N/A
Minor page faults: 370555
Major page faults: 0
Voluntary context switches: 11927