iterations/neb0_image08_iter64_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 22:30:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 F 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
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 = 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
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.662 0.516- 76 1.63 43 1.70 80 1.71 74 1.74 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.35 4 2.35 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.435- 43 1.61 27 2.38 6 2.38 38 2.39
27 0.610 0.539 0.308- 52 1.67 30 2.36 26 2.38 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.362 0.595 0.519- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.126 0.603 0.777- 63 0.98 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.591 0.536- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.704- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.623 0.521- 51 0.98
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.754 0.661- 79 0.99
74 0.436 0.688 0.653- 42 1.69 11 1.74
75 0.783 0.680 0.716- 42 1.60
76 0.275 0.682 0.385- 11 1.63
77 0.552 0.678 0.889- 42 1.60
78 0.140 0.662 0.574- 11 1.76
79 0.436 0.793 0.659- 73 0.99
80 0.561 0.675 0.464- 11 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849461000 0.307641790 0.062900930
0.849814470 0.385190310 0.444611550
0.099523280 0.307433330 0.192958200
0.099910680 0.383489020 0.318411340
0.860043660 0.541746120 0.438760590
0.105542670 0.538378030 0.306296680
0.851273030 0.458640280 0.065737570
0.845569090 0.229720520 0.442259630
0.100695950 0.458859740 0.194476390
0.095473630 0.228970410 0.313822950
0.354116050 0.662071350 0.516305360
0.849703530 0.307962930 0.564988080
0.850324540 0.384169680 0.938533130
0.099902900 0.309237320 0.694128610
0.100424940 0.387825480 0.811960820
0.850601750 0.537457000 0.951096830
0.102286460 0.542972170 0.823452830
0.850871290 0.464112200 0.561694530
0.845649270 0.228982840 0.942658080
0.100542300 0.466815630 0.691930530
0.095880180 0.230193270 0.814775040
0.349180680 0.307553840 0.062790480
0.349481390 0.386200840 0.444951540
0.599077960 0.307800260 0.192962990
0.599577260 0.383882390 0.318663750
0.357508700 0.542457480 0.434855020
0.610409710 0.539374080 0.307709620
0.352007410 0.458282850 0.067921360
0.345426740 0.229895720 0.442108970
0.603334650 0.459448030 0.195069880
0.595502060 0.229276770 0.313893660
0.349137370 0.308499310 0.564113530
0.349912340 0.384177970 0.939361090
0.598977620 0.308435590 0.693547250
0.599692120 0.386536930 0.812366070
0.351709620 0.536565460 0.953565770
0.598971910 0.540779990 0.821711880
0.350280580 0.465214110 0.561506050
0.345766360 0.228945370 0.942779610
0.600083940 0.464851670 0.691679960
0.595538340 0.229686870 0.814587470
0.588073760 0.661889110 0.748127080
0.362168350 0.595158990 0.518565060
0.111924900 0.589628290 0.208972110
0.334660750 0.178459480 0.540721390
0.084360190 0.177264570 0.215966510
0.364241510 0.588795290 0.047460090
0.126316540 0.603439280 0.776706710
0.334466530 0.177424030 0.041096320
0.084642620 0.179501240 0.714095330
0.870397180 0.591451820 0.535818490
0.616363010 0.590856890 0.210795400
0.834401690 0.178306360 0.540941180
0.584650230 0.177637760 0.215820180
0.860846870 0.589800880 0.044953590
0.594393060 0.596395020 0.746329220
0.834568340 0.177416160 0.040890250
0.584622680 0.178796730 0.714468870
0.011243620 0.593663470 0.149390840
0.933553120 0.175080390 0.601170390
0.183311080 0.173697510 0.155795990
0.263320960 0.594241620 0.106311730
0.091022170 0.623675970 0.703518330
0.933547280 0.173816080 0.101026120
0.184132640 0.175734150 0.654293620
0.941654360 0.623128020 0.521427780
0.513945780 0.595046850 0.152670790
0.433832860 0.174788380 0.600745800
0.683649410 0.174069080 0.155677840
0.761130260 0.594720900 0.105467790
0.433489910 0.173923070 0.101232760
0.683930160 0.175295000 0.654411750
0.431617730 0.753780780 0.661227980
0.435515490 0.688226580 0.653363920
0.782641920 0.680341450 0.716416370
0.274980500 0.681536790 0.384538290
0.552364960 0.678099110 0.888625840
0.139885540 0.662316130 0.573882260
0.436169620 0.792661570 0.658940580
0.560817730 0.674634570 0.464481210
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84946100 0.30764179 0.06290093
0.84981447 0.38519031 0.44461155
0.09952328 0.30743333 0.19295820
0.09991068 0.38348902 0.31841134
0.86004366 0.54174612 0.43876059
0.10554267 0.53837803 0.30629668
0.85127303 0.45864028 0.06573757
0.84556909 0.22972052 0.44225963
0.10069595 0.45885974 0.19447639
0.09547363 0.22897041 0.31382295
0.35411605 0.66207135 0.51630536
0.84970353 0.30796293 0.56498808
0.85032454 0.38416968 0.93853313
0.09990290 0.30923732 0.69412861
0.10042494 0.38782548 0.81196082
0.85060175 0.53745700 0.95109683
0.10228646 0.54297217 0.82345283
0.85087129 0.46411220 0.56169453
0.84564927 0.22898284 0.94265808
0.10054230 0.46681563 0.69193053
0.09588018 0.23019327 0.81477504
0.34918068 0.30755384 0.06279048
0.34948139 0.38620084 0.44495154
0.59907796 0.30780026 0.19296299
0.59957726 0.38388239 0.31866375
0.35750870 0.54245748 0.43485502
0.61040971 0.53937408 0.30770962
0.35200741 0.45828285 0.06792136
0.34542674 0.22989572 0.44210897
0.60333465 0.45944803 0.19506988
0.59550206 0.22927677 0.31389366
0.34913737 0.30849931 0.56411353
0.34991234 0.38417797 0.93936109
0.59897762 0.30843559 0.69354725
0.59969212 0.38653693 0.81236607
0.35170962 0.53656546 0.95356577
0.59897191 0.54077999 0.82171188
0.35028058 0.46521411 0.56150605
0.34576636 0.22894537 0.94277961
0.60008394 0.46485167 0.69167996
0.59553834 0.22968687 0.81458747
0.58807376 0.66188911 0.74812708
0.36216835 0.59515899 0.51856506
0.11192490 0.58962829 0.20897211
0.33466075 0.17845948 0.54072139
0.08436019 0.17726457 0.21596651
0.36424151 0.58879529 0.04746009
0.12631654 0.60343928 0.77670671
0.33446653 0.17742403 0.04109632
0.08464262 0.17950124 0.71409533
0.87039718 0.59145182 0.53581849
0.61636301 0.59085689 0.21079540
0.83440169 0.17830636 0.54094118
0.58465023 0.17763776 0.21582018
0.86084687 0.58980088 0.04495359
0.59439306 0.59639502 0.74632922
0.83456834 0.17741616 0.04089025
0.58462268 0.17879673 0.71446887
0.01124362 0.59366347 0.14939084
0.93355312 0.17508039 0.60117039
0.18331108 0.17369751 0.15579599
0.26332096 0.59424162 0.10631173
0.09102217 0.62367597 0.70351833
0.93354728 0.17381608 0.10102612
0.18413264 0.17573415 0.65429362
0.94165436 0.62312802 0.52142778
0.51394578 0.59504685 0.15267079
0.43383286 0.17478838 0.60074580
0.68364941 0.17406908 0.15567784
0.76113026 0.59472090 0.10546779
0.43348991 0.17392307 0.10123276
0.68393016 0.17529500 0.65441175
0.43161773 0.75378078 0.66122798
0.43551549 0.68822658 0.65336392
0.78264192 0.68034145 0.71641637
0.27498050 0.68153679 0.38453829
0.55236496 0.67809911 0.88862584
0.13988554 0.66231613 0.57388226
0.43616962 0.79266157 0.65894058
0.56081773 0.67463457 0.46448121
position of ions in cartesian coordinates (Angst):
6.50950459 7.79139750 0.68167373
6.51221327 9.75540683 4.81837097
0.76265685 7.78611800 2.09113818
0.76562553 9.71231962 3.45070648
6.59060057 13.72037058 4.75496259
0.80878403 13.63506966 3.31941676
6.52339036 11.61561546 0.71241514
6.47968049 5.81794783 4.79288260
0.77164313 11.62117355 2.10759120
0.73162397 5.79895040 3.40098090
2.71362670 16.76775142 5.59533543
6.51136312 7.79953076 6.12292272
6.51612198 9.72955815 10.17112755
0.76556591 7.83180621 7.52245222
0.76956636 9.82214567 8.79943052
6.51824627 13.61174347 10.30728363
0.78383137 13.75142177 8.92397242
6.52031178 11.75419840 6.08722966
6.48029492 5.79926520 10.21583070
0.77046570 11.82266601 7.49863106
0.73473941 5.82992079 8.82992895
2.67580647 7.78917006 0.68047676
2.67811084 9.78099971 4.82205553
4.59079432 7.79541094 2.09119009
4.59462050 9.72228219 3.45344191
2.73962492 13.73838663 4.71263691
4.67763065 13.66029582 3.33472916
2.69746798 11.60656312 0.73608144
2.64703965 5.82238498 4.79124986
4.62341376 11.63607270 2.11402301
4.56339184 5.80670933 3.40174721
2.67547458 7.81311522 6.11344499
2.68141325 9.72976810 10.18010037
4.59002540 7.81150144 7.51615187
4.59550068 9.78951160 8.80382232
2.69518599 13.58916415 10.33404018
4.58998164 13.69590218 8.90510529
2.68423511 11.78210559 6.08518706
2.64964219 5.79831623 10.21714776
4.59850324 11.77292636 7.49591556
4.56366985 5.81709561 8.82789621
4.50646803 16.76313598 8.10764768
2.77533228 15.07311561 5.61982438
0.85769170 14.93304400 2.26468509
2.56453879 4.51970048 5.85993829
0.64646057 4.48943795 2.34048522
2.79121912 14.91194727 0.51433733
0.96797628 15.28282389 8.41737256
2.56305047 4.49347647 0.44537150
0.64862486 4.54608430 7.73883676
6.66994063 14.97922708 5.80680429
4.72325138 14.96415977 2.28444456
6.39410359 4.51582253 5.86232021
4.48023318 4.49888944 2.33889940
6.59675565 14.93741505 0.48717374
4.55489346 15.10441956 8.08816380
6.39538065 4.49327715 0.44313827
4.48002206 4.52824174 7.74288491
0.08616098 15.03523977 1.61898737
7.15391091 4.43412097 6.51503982
1.40473114 4.39909788 1.68840165
2.01785485 15.04988212 1.15212786
0.69751199 15.79534235 7.62421106
7.15386616 4.40210081 1.09484633
1.41102683 4.45067823 7.09075008
7.21599153 15.78146486 5.65084842
3.93841791 15.07027553 1.65453305
3.32450459 4.42672547 6.51043843
5.23887379 4.40850833 1.68712123
5.83261730 15.06202046 1.14298186
3.32187653 4.40481046 1.09708574
5.24102521 4.43955623 7.09203028
3.30752983 19.09040279 7.16589954
3.33739875 17.43016401 7.08067468
5.99746330 17.23046363 7.76399047
2.10720307 17.26073705 4.16734143
4.23282792 17.17367368 9.63026927
1.07195688 16.77395077 6.21931126
3.34241142 20.07510545 7.14111039
4.29760235 17.08593005 5.03370364
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101793E+04 (-0.1160243E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -37971.70902861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05075044
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01432198
eigenvalues EBANDS = -531.93825596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.79328865 eV
energy without entropy = 2101.77896667 energy(sigma->0) = 2101.78851466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244148E+04 (-0.2153680E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -37971.70902861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05075044
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01898481
eigenvalues EBANDS = -2776.09090337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.35469593 eV
energy without entropy = -142.37368074 energy(sigma->0) = -142.36102420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3239172E+03 (-0.3206395E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -37971.70902861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05075044
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02310256
eigenvalues EBANDS = -3099.96602820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.27190813 eV
energy without entropy = -466.24880557 energy(sigma->0) = -466.26420727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1276291E+02 (-0.1271224E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -37971.70902861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05075044
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02596749
eigenvalues EBANDS = -3112.72607396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.03481882 eV
energy without entropy = -479.00885133 energy(sigma->0) = -479.02616299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4614703E+00 (-0.4612522E+00)
number of electron 326.0000306 magnetization
augmentation part 12.2135721 magnetization
Broyden mixing:
rms(total) = 0.42697E+01 rms(broyden)= 0.42664E+01
rms(prec ) = 0.44560E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -37971.70902861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05075044
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02605689
eigenvalues EBANDS = -3113.18745490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.49628916 eV
energy without entropy = -479.47023227 energy(sigma->0) = -479.48760353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3202376E+02 (-0.1433763E+02)
number of electron 326.0000274 magnetization
augmentation part 9.4340331 magnetization
Broyden mixing:
rms(total) = 0.27086E+01 rms(broyden)= 0.27067E+01
rms(prec ) = 0.27680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9062
0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38377.91184665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35725687
PAW double counting = 19885.32648974 -19216.36320624
entropy T*S EENTRO = 0.00988854
eigenvalues EBANDS = -2695.06113035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.47252597 eV
energy without entropy = -447.48241451 energy(sigma->0) = -447.47582215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1063237E+01 (-0.6364730E+01)
number of electron 326.0000277 magnetization
augmentation part 9.1174131 magnetization
Broyden mixing:
rms(total) = 0.13677E+01 rms(broyden)= 0.13659E+01
rms(prec ) = 0.14371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
1.1976 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38430.75513874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34875080
PAW double counting = 26831.14662442 -26162.19285977
entropy T*S EENTRO = -0.01601320
eigenvalues EBANDS = -2647.23714847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.53576284 eV
energy without entropy = -448.51974964 energy(sigma->0) = -448.53042510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1799371E+01 (-0.8509870E+00)
number of electron 326.0000273 magnetization
augmentation part 9.0163192 magnetization
Broyden mixing:
rms(total) = 0.99967E+00 rms(broyden)= 0.99717E+00
rms(prec ) = 0.10790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
1.2806 1.2806 0.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38438.27584380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94362269
PAW double counting = 30772.53507958 -30103.20170388
entropy T*S EENTRO = 0.01423215
eigenvalues EBANDS = -2640.92180051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.73639166 eV
energy without entropy = -446.75062381 energy(sigma->0) = -446.74113571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1228477E+00 (-0.1674780E+01)
number of electron 326.0000282 magnetization
augmentation part 9.4170538 magnetization
Broyden mixing:
rms(total) = 0.55120E+00 rms(broyden)= 0.54694E+00
rms(prec ) = 0.63791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1366
2.2078 0.9618 0.9618 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38454.67316388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24639033
PAW double counting = 32811.28310256 -32141.76762732
entropy T*S EENTRO = -0.01449178
eigenvalues EBANDS = -2625.85777598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61354395 eV
energy without entropy = -446.59905217 energy(sigma->0) = -446.60871336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.6824800E+00 (-0.8249898E-01)
number of electron 326.0000272 magnetization
augmentation part 9.1385287 magnetization
Broyden mixing:
rms(total) = 0.47241E+00 rms(broyden)= 0.46888E+00
rms(prec ) = 0.52824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.2678 1.0441 1.0441 0.7335 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38484.69646425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27661615
PAW double counting = 34879.81750561 -34210.53096144
entropy T*S EENTRO = -0.02101138
eigenvalues EBANDS = -2597.94677075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93106394 eV
energy without entropy = -445.91005256 energy(sigma->0) = -445.92406015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4510637E-01 (-0.2682143E+00)
number of electron 326.0000281 magnetization
augmentation part 9.3250630 magnetization
Broyden mixing:
rms(total) = 0.40587E+00 rms(broyden)= 0.40204E+00
rms(prec ) = 0.47015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
2.2958 1.3459 0.9540 0.9540 0.5154 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38489.74017520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62091108
PAW double counting = 34943.89393355 -34274.52365866
entropy T*S EENTRO = -0.02058643
eigenvalues EBANDS = -2593.28640404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88595757 eV
energy without entropy = -445.86537114 energy(sigma->0) = -445.87909543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7385319E-01 (-0.1607259E+00)
number of electron 326.0000274 magnetization
augmentation part 9.1437565 magnetization
Broyden mixing:
rms(total) = 0.25642E+00 rms(broyden)= 0.25317E+00
rms(prec ) = 0.28608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.0454 2.0454 0.9050 0.9050 0.9535 0.5070 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38488.28075124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81030144
PAW double counting = 34935.43436580 -34266.04445455
entropy T*S EENTRO = -0.04909176
eigenvalues EBANDS = -2594.85249619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81210438 eV
energy without entropy = -445.76301262 energy(sigma->0) = -445.79574046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2433556E-01 (-0.9882181E-01)
number of electron 326.0000280 magnetization
augmentation part 9.3008110 magnetization
Broyden mixing:
rms(total) = 0.29915E+00 rms(broyden)= 0.29723E+00
rms(prec ) = 0.34590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.3950 2.3950 0.9194 0.9194 0.8479 0.8479 0.4532 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38487.52117579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69582722
PAW double counting = 34723.76594385 -34054.26876359
entropy T*S EENTRO = -0.05361165
eigenvalues EBANDS = -2595.62468211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83643994 eV
energy without entropy = -445.78282830 energy(sigma->0) = -445.81856939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5232427E-01 (-0.4000921E-01)
number of electron 326.0000276 magnetization
augmentation part 9.2043393 magnetization
Broyden mixing:
rms(total) = 0.62564E-01 rms(broyden)= 0.58437E-01
rms(prec ) = 0.66644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1754
2.5967 2.5840 1.1719 0.8520 0.8520 0.8953 0.8953 0.4433 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38486.81611400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79617649
PAW double counting = 34636.99997603 -33967.48491340
entropy T*S EENTRO = -0.07610405
eigenvalues EBANDS = -2596.37315885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78411567 eV
energy without entropy = -445.70801162 energy(sigma->0) = -445.75874765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8028277E-02 (-0.1403668E-02)
number of electron 326.0000276 magnetization
augmentation part 9.2142779 magnetization
Broyden mixing:
rms(total) = 0.47116E-01 rms(broyden)= 0.46991E-01
rms(prec ) = 0.53683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.7181 2.4931 1.2618 0.9359 0.9359 0.7891 0.7891 0.7658 0.4495 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38486.39878501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82015493
PAW double counting = 34584.38111848 -33914.83634598
entropy T*S EENTRO = -0.07714940
eigenvalues EBANDS = -2596.85115909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79214395 eV
energy without entropy = -445.71499454 energy(sigma->0) = -445.76642748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3255303E-05 (-0.3493277E-03)
number of electron 326.0000276 magnetization
augmentation part 9.2204696 magnetization
Broyden mixing:
rms(total) = 0.24912E-01 rms(broyden)= 0.24890E-01
rms(prec ) = 0.28946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.9119 2.3961 1.4308 0.9967 0.9967 0.8838 0.7382 0.7382 0.6397 0.4439
0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38486.78729627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85331215
PAW double counting = 34579.89480455 -33910.35389453
entropy T*S EENTRO = -0.07851436
eigenvalues EBANDS = -2596.49057435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79214069 eV
energy without entropy = -445.71362633 energy(sigma->0) = -445.76596924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1537072E-02 (-0.1863505E-03)
number of electron 326.0000277 magnetization
augmentation part 9.2242297 magnetization
Broyden mixing:
rms(total) = 0.86414E-02 rms(broyden)= 0.83144E-02
rms(prec ) = 0.11385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.9835 2.2372 2.2372 0.9287 0.9287 0.9310 0.9310 0.7982 0.7982 0.2889
0.4458 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38487.04750620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88259075
PAW double counting = 34578.96917124 -33909.43266145
entropy T*S EENTRO = -0.08008490
eigenvalues EBANDS = -2596.25520933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79367776 eV
energy without entropy = -445.71359287 energy(sigma->0) = -445.76698280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2534409E-02 (-0.3771588E-04)
number of electron 326.0000277 magnetization
augmentation part 9.2251440 magnetization
Broyden mixing:
rms(total) = 0.10515E-01 rms(broyden)= 0.10490E-01
rms(prec ) = 0.13010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
3.2554 2.5627 2.3228 0.9863 0.9863 1.1036 1.1036 0.7937 0.7937 0.7923
0.2889 0.4459 0.5945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38486.90039515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89131828
PAW double counting = 34581.68986095 -33912.15810217
entropy T*S EENTRO = -0.08033969
eigenvalues EBANDS = -2596.40857650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79621217 eV
energy without entropy = -445.71587248 energy(sigma->0) = -445.76943228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2766050E-02 (-0.7623743E-04)
number of electron 326.0000277 magnetization
augmentation part 9.2302363 magnetization
Broyden mixing:
rms(total) = 0.24298E-01 rms(broyden)= 0.24265E-01
rms(prec ) = 0.28359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
3.4206 2.4927 2.4927 1.2149 1.2149 0.9779 0.9779 0.9371 0.8028 0.8028
0.2889 0.4459 0.6714 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38486.39665408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87892648
PAW double counting = 34568.47206156 -33898.94078736
entropy T*S EENTRO = -0.08069455
eigenvalues EBANDS = -2596.90185239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79897822 eV
energy without entropy = -445.71828368 energy(sigma->0) = -445.77208004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1308390E-02 (-0.1095636E-03)
number of electron 326.0000276 magnetization
augmentation part 9.2170832 magnetization
Broyden mixing:
rms(total) = 0.23664E-01 rms(broyden)= 0.23390E-01
rms(prec ) = 0.26969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
4.0496 2.6217 2.2142 2.2142 0.9967 0.9967 1.0361 1.0361 0.7901 0.7901
0.8458 0.2889 0.4457 0.7058 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38486.21682980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88805354
PAW double counting = 34576.60211924 -33907.07333960
entropy T*S EENTRO = -0.07846697
eigenvalues EBANDS = -2597.09184515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80028661 eV
energy without entropy = -445.72181965 energy(sigma->0) = -445.77413096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7580085E-03 (-0.4399748E-04)
number of electron 326.0000276 magnetization
augmentation part 9.2249541 magnetization
Broyden mixing:
rms(total) = 0.32802E-02 rms(broyden)= 0.29990E-02
rms(prec ) = 0.35357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
4.3498 2.8886 2.3640 1.9836 1.0324 1.0324 1.0947 1.0947 0.8022 0.8022
0.8671 0.8671 0.2889 0.4457 0.6109 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.89724766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87439188
PAW double counting = 34572.97185973 -33903.43740872
entropy T*S EENTRO = -0.07981619
eigenvalues EBANDS = -2597.40284579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80104462 eV
energy without entropy = -445.72122843 energy(sigma->0) = -445.77443923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4101646E-03 (-0.1187760E-04)
number of electron 326.0000276 magnetization
augmentation part 9.2242499 magnetization
Broyden mixing:
rms(total) = 0.12436E-02 rms(broyden)= 0.12410E-02
rms(prec ) = 0.14419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
5.6032 3.0095 2.5009 1.7734 1.7734 0.9594 0.9594 0.9803 0.9803 0.9437
0.7786 0.7786 0.2889 0.4457 0.7010 0.6262 0.6006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.92584199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88093793
PAW double counting = 34578.89887929 -33909.36588702
entropy T*S EENTRO = -0.07974151
eigenvalues EBANDS = -2597.37982360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80145479 eV
energy without entropy = -445.72171328 energy(sigma->0) = -445.77487428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2709717E-03 (-0.8581738E-05)
number of electron 326.0000276 magnetization
augmentation part 9.2237553 magnetization
Broyden mixing:
rms(total) = 0.30402E-02 rms(broyden)= 0.30312E-02
rms(prec ) = 0.33730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
6.2554 3.1576 2.4425 1.9068 1.4643 1.0603 1.0603 1.0446 0.9501 0.9501
0.2889 0.8089 0.8089 0.4457 0.7179 0.7179 0.6290 0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.94545745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88553374
PAW double counting = 34582.42358417 -33912.89262824
entropy T*S EENTRO = -0.07989233
eigenvalues EBANDS = -2597.36288778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80172576 eV
energy without entropy = -445.72183343 energy(sigma->0) = -445.77509498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1109858E-03 (-0.3755144E-05)
number of electron 326.0000276 magnetization
augmentation part 9.2230525 magnetization
Broyden mixing:
rms(total) = 0.21662E-02 rms(broyden)= 0.21410E-02
rms(prec ) = 0.25155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
6.7513 3.1463 2.3679 2.0446 1.7552 1.1050 1.1050 1.0215 1.0215 0.8969
0.8969 0.2889 0.7711 0.7711 0.7653 0.7653 0.4457 0.5967 0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.81572297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87973722
PAW double counting = 34580.43401448 -33910.90173223
entropy T*S EENTRO = -0.07966956
eigenvalues EBANDS = -2597.48848582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80183674 eV
energy without entropy = -445.72216718 energy(sigma->0) = -445.77528022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.6482372E-04 (-0.2053820E-05)
number of electron 326.0000276 magnetization
augmentation part 9.2234180 magnetization
Broyden mixing:
rms(total) = 0.15893E-02 rms(broyden)= 0.15890E-02
rms(prec ) = 0.18300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
7.0144 2.8827 2.4630 2.4630 1.6681 1.2837 1.0234 1.0234 0.9382 0.9382
0.9974 0.9974 0.2889 0.7825 0.7825 0.4457 0.7820 0.7131 0.6098 0.6098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.78670031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87896719
PAW double counting = 34578.99702059 -33909.46486453
entropy T*S EENTRO = -0.07969813
eigenvalues EBANDS = -2597.51664851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80190157 eV
energy without entropy = -445.72220344 energy(sigma->0) = -445.77533552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5467046E-04 (-0.4104176E-06)
number of electron 326.0000276 magnetization
augmentation part 9.2234564 magnetization
Broyden mixing:
rms(total) = 0.17005E-02 rms(broyden)= 0.17004E-02
rms(prec ) = 0.19606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
7.3759 3.1273 2.5795 2.5795 1.4347 1.4347 1.0361 1.0361 1.1473 0.9423
0.9423 1.0087 1.0087 0.2889 0.7788 0.7788 0.4457 0.7480 0.7480 0.6021
0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.76349284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87900573
PAW double counting = 34578.64295897 -33909.11035593
entropy T*S EENTRO = -0.07968308
eigenvalues EBANDS = -2597.54041120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80195624 eV
energy without entropy = -445.72227315 energy(sigma->0) = -445.77539521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3482065E-04 (-0.3746490E-06)
number of electron 326.0000276 magnetization
augmentation part 9.2239332 magnetization
Broyden mixing:
rms(total) = 0.25800E-03 rms(broyden)= 0.21786E-03
rms(prec ) = 0.24645E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
7.4871 2.9459 2.9459 2.4789 1.7945 1.7945 1.0786 1.0786 1.2356 0.9567
0.9567 0.2889 0.9377 0.9377 0.7791 0.7791 0.9079 0.4457 0.7664 0.7664
0.6022 0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.75538092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87910992
PAW double counting = 34579.03318287 -33909.50047174
entropy T*S EENTRO = -0.07976734
eigenvalues EBANDS = -2597.54868597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80199106 eV
energy without entropy = -445.72222371 energy(sigma->0) = -445.77540194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1882945E-04 (-0.1954054E-06)
number of electron 326.0000276 magnetization
augmentation part 9.2239868 magnetization
Broyden mixing:
rms(total) = 0.39315E-03 rms(broyden)= 0.38986E-03
rms(prec ) = 0.44457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
7.6809 3.4012 3.0276 2.3982 1.7393 1.7393 1.1100 1.1100 1.1071 1.1071
0.9295 0.9295 1.0222 1.0222 0.2889 0.7776 0.7776 0.4457 0.8365 0.8365
0.7191 0.6018 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.74962399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87948806
PAW double counting = 34579.02089951 -33909.48851083
entropy T*S EENTRO = -0.07978361
eigenvalues EBANDS = -2597.55450115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80200989 eV
energy without entropy = -445.72222628 energy(sigma->0) = -445.77541535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1220281E-04 (-0.8988428E-07)
number of electron 326.0000276 magnetization
augmentation part 9.2238844 magnetization
Broyden mixing:
rms(total) = 0.16057E-03 rms(broyden)= 0.16031E-03
rms(prec ) = 0.18242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
7.7237 3.7611 3.0903 2.3553 2.1866 1.5558 1.3440 1.3440 1.1027 1.1027
0.2889 0.9417 0.9417 0.9883 0.9883 0.7792 0.7792 0.9162 0.9162 0.4457
0.7475 0.7475 0.6012 0.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.73950857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87948666
PAW double counting = 34579.13532758 -33909.60312563
entropy T*S EENTRO = -0.07977233
eigenvalues EBANDS = -2597.56445192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80202209 eV
energy without entropy = -445.72224976 energy(sigma->0) = -445.77543131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5598005E-05 (-0.4073102E-07)
number of electron 326.0000276 magnetization
augmentation part 9.2238844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23795.28814791
-Hartree energ DENC = -38485.73172503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87948026
PAW double counting = 34579.24574904 -33909.71350960
entropy T*S EENTRO = -0.07976146
eigenvalues EBANDS = -2597.57228302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80202769 eV
energy without entropy = -445.72226623 energy(sigma->0) = -445.77544053
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9281 2 -89.9372 3 -89.9223 4 -89.9114 5 -90.0913
6 -90.1078 7 -89.7943 8 -90.2671 9 -89.7983 10 -90.2581
11 -89.8592 12 -89.8871 13 -89.9232 14 -89.9094 15 -89.9940
16 -90.1331 17 -90.1074 18 -89.9183 19 -90.2574 20 -89.9564
21 -90.2708 22 -89.9203 23 -89.9536 24 -89.9271 25 -89.9101
26 -90.0451 27 -90.1284 28 -89.7751 29 -90.2714 30 -89.8025
31 -90.2601 32 -89.8974 33 -89.9260 34 -89.8992 35 -89.9745
36 -90.0924 37 -90.2106 38 -89.9180 39 -90.2514 40 -89.9534
41 -90.2666 42 -90.1192 43 -76.1362 44 -76.8180 45 -77.0423
46 -77.0402 47 -76.7689 48 -76.3201 49 -77.0387 50 -77.0461
51 -76.4368 52 -76.8242 53 -77.0317 54 -77.0401 55 -76.8133
56 -76.5141 57 -77.0436 58 -77.0355 59 -39.9876 60 -40.3466
61 -40.3730 62 -39.9295 63 -39.7759 64 -40.3758 65 -40.3502
66 -40.0338 67 -39.9669 68 -40.3577 69 -40.3725 70 -39.9238
71 -40.3717 72 -40.3424 73 -37.4992 74 -68.1112 75 -80.2940
76 -79.3984 77 -80.3123 78 -79.5548 79 -77.8075 80 -79.2477
E-fermi : -0.9489 XC(G=0): -5.5355 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7195 2.00000
2 -24.2207 2.00000
3 -23.9759 2.00000
4 -23.2649 2.00000
5 -22.8969 2.00000
6 -22.0247 2.00000
7 -21.7786 2.00000
8 -21.7353 2.00000
9 -21.6489 2.00000
10 -21.2489 2.00000
11 -21.2471 2.00000
12 -21.2461 2.00000
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14 -21.0654 2.00000
15 -21.0243 2.00000
16 -20.8094 2.00000
17 -20.7493 2.00000
18 -20.7004 2.00000
19 -20.5435 2.00000
20 -20.4985 2.00000
21 -20.4471 2.00000
22 -20.1235 2.00000
23 -14.9186 2.00000
24 -12.4292 2.00000
25 -11.7371 2.00000
26 -11.4243 2.00000
27 -11.3573 2.00000
28 -10.9935 2.00000
29 -10.9384 2.00000
30 -10.8030 2.00000
31 -10.6248 2.00000
32 -10.4716 2.00000
33 -10.4685 2.00000
34 -10.3551 2.00000
35 -10.3461 2.00000
36 -10.2140 2.00000
37 -10.1672 2.00000
38 -10.1204 2.00000
39 -10.1066 2.00000
40 -10.0685 2.00000
41 -9.7209 2.00000
42 -9.7082 2.00000
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44 -9.6272 2.00000
45 -9.5483 2.00000
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48 -9.2284 2.00000
49 -9.1069 2.00000
50 -8.8911 2.00000
51 -8.8829 2.00000
52 -8.7354 2.00000
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55 -8.3356 2.00000
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62 -7.6386 2.00000
63 -7.4957 2.00000
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66 -7.0547 2.00000
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68 -6.9780 2.00000
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70 -6.9016 2.00000
71 -6.8124 2.00000
72 -6.6844 2.00000
73 -6.6256 2.00000
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78 -6.2382 2.00000
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80 -5.9151 2.00000
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85 -5.6409 2.00000
86 -5.5775 2.00000
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91 -5.1629 2.00000
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95 -5.0609 2.00000
96 -4.9889 2.00000
97 -4.9146 2.00000
98 -4.8273 2.00000
99 -4.8161 2.00000
100 -4.7782 2.00000
101 -4.7681 2.00000
102 -4.7220 2.00000
103 -4.7054 2.00000
104 -4.6714 2.00000
105 -4.6485 2.00000
106 -4.6181 2.00000
107 -4.5856 2.00000
108 -4.5178 2.00000
109 -4.4912 2.00000
110 -4.4666 2.00000
111 -4.4433 2.00000
112 -4.3131 2.00000
113 -4.2837 2.00000
114 -4.2267 2.00000
115 -4.1810 2.00000
116 -4.1730 2.00000
117 -4.1246 2.00000
118 -4.1022 2.00000
119 -4.0609 2.00000
120 -4.0348 2.00000
121 -3.9688 2.00000
122 -3.8436 2.00000
123 -3.8199 2.00000
124 -3.7835 2.00000
125 -3.7287 2.00000
126 -3.6497 2.00000
127 -3.6217 2.00000
128 -3.6000 2.00000
129 -3.5663 2.00000
130 -3.5541 2.00000
131 -3.5167 2.00000
132 -3.4641 2.00000
133 -3.3726 2.00000
134 -3.3053 2.00000
135 -3.2441 2.00000
136 -3.2156 2.00000
137 -2.9422 2.00000
138 -2.6810 2.00000
139 -2.6684 2.00000
140 -2.6085 2.00000
141 -2.5037 2.00000
142 -2.4099 2.00000
143 -2.3981 2.00000
144 -2.3861 2.00000
145 -2.3622 2.00000
146 -2.3051 2.00000
147 -2.3014 2.00000
148 -2.2871 2.00000
149 -2.2533 2.00000
150 -2.1589 2.00000
151 -2.0766 2.00000
152 -2.0344 2.00000
153 -2.0198 2.00000
154 -2.0134 2.00000
155 -1.9897 2.00000
156 -1.9029 2.00000
157 -1.8424 2.00000
158 -1.7438 2.00000
159 -1.6650 2.00001
160 -1.5104 2.00053
161 -1.1069 1.97503
162 -0.9957 1.38416
163 -0.9565 1.06412
164 -0.6629 -0.06124
165 0.2420 -0.00000
166 0.5641 -0.00000
167 0.5720 -0.00000
168 0.6312 -0.00000
169 0.6378 -0.00000
170 0.6391 -0.00000
171 0.8263 -0.00000
172 0.8533 -0.00000
173 0.9040 -0.00000
174 0.9109 -0.00000
175 0.9858 -0.00000
176 1.1161 -0.00000
177 1.1517 -0.00000
178 1.2960 -0.00000
179 1.5369 -0.00000
180 1.5494 -0.00000
181 1.6397 -0.00000
182 1.6556 -0.00000
183 1.9978 -0.00000
184 2.0086 -0.00000
185 2.0647 -0.00000
186 2.1463 -0.00000
187 2.2081 -0.00000
188 2.2374 -0.00000
189 2.3352 -0.00000
190 2.3666 -0.00000
191 2.3947 -0.00000
192 2.4172 -0.00000
193 2.4653 -0.00000
194 2.5108 -0.00000
195 2.5430 -0.00000
196 2.7353 -0.00000
197 2.7415 -0.00000
198 2.7779 -0.00000
199 2.9219 -0.00000
200 3.0270 -0.00000
201 3.0912 -0.00000
202 3.1106 -0.00000
203 3.1201 -0.00000
204 3.1481 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7188 2.00000
2 -24.2199 2.00000
3 -23.9757 2.00000
4 -23.2658 2.00000
5 -22.8950 2.00000
6 -22.0238 2.00000
7 -21.6223 2.00000
8 -21.6196 2.00000
9 -21.5886 2.00000
10 -21.5867 2.00000
11 -21.4857 2.00000
12 -21.4563 2.00000
13 -20.9297 2.00000
14 -20.9279 2.00000
15 -20.8910 2.00000
16 -20.8876 2.00000
17 -20.7012 2.00000
18 -20.6379 2.00000
19 -20.6340 2.00000
20 -20.5228 2.00000
21 -20.4870 2.00000
22 -20.1239 2.00000
23 -14.9176 2.00000
24 -11.8984 2.00000
25 -11.8962 2.00000
26 -11.2578 2.00000
27 -11.2462 2.00000
28 -11.0127 2.00000
29 -11.0084 2.00000
30 -10.8937 2.00000
31 -10.8881 2.00000
32 -10.7178 2.00000
33 -10.6917 2.00000
34 -10.5728 2.00000
35 -10.5475 2.00000
36 -10.3646 2.00000
37 -10.3572 2.00000
38 -10.3315 2.00000
39 -10.3144 2.00000
40 -9.7646 2.00000
41 -9.7392 2.00000
42 -9.6332 2.00000
43 -9.6187 2.00000
44 -9.5787 2.00000
45 -9.4653 2.00000
46 -9.4596 2.00000
47 -9.4202 2.00000
48 -9.3385 2.00000
49 -9.2860 2.00000
50 -8.7326 2.00000
51 -8.7016 2.00000
52 -8.5707 2.00000
53 -8.5291 2.00000
54 -8.5102 2.00000
55 -8.4288 2.00000
56 -8.2600 2.00000
57 -8.0943 2.00000
58 -7.7153 2.00000
59 -7.6356 2.00000
60 -7.6077 2.00000
61 -7.5908 2.00000
62 -7.5093 2.00000
63 -7.3985 2.00000
64 -7.2792 2.00000
65 -7.0378 2.00000
66 -6.9373 2.00000
67 -6.8230 2.00000
68 -6.7359 2.00000
69 -6.7184 2.00000
70 -6.6327 2.00000
71 -6.5071 2.00000
72 -6.4035 2.00000
73 -6.2716 2.00000
74 -6.1945 2.00000
75 -6.1065 2.00000
76 -6.0343 2.00000
77 -6.0142 2.00000
78 -5.9905 2.00000
79 -5.8724 2.00000
80 -5.8533 2.00000
81 -5.8259 2.00000
82 -5.7149 2.00000
83 -5.6411 2.00000
84 -5.5296 2.00000
85 -5.5255 2.00000
86 -5.4529 2.00000
87 -5.4380 2.00000
88 -5.4193 2.00000
89 -5.3747 2.00000
90 -5.2945 2.00000
91 -5.2701 2.00000
92 -5.2481 2.00000
93 -5.1929 2.00000
94 -5.1301 2.00000
95 -5.0892 2.00000
96 -5.0417 2.00000
97 -5.0277 2.00000
98 -4.9887 2.00000
99 -4.9777 2.00000
100 -4.9317 2.00000
101 -4.8930 2.00000
102 -4.8178 2.00000
103 -4.7557 2.00000
104 -4.7217 2.00000
105 -4.6350 2.00000
106 -4.6049 2.00000
107 -4.5785 2.00000
108 -4.5551 2.00000
109 -4.5309 2.00000
110 -4.4813 2.00000
111 -4.4610 2.00000
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113 -4.3605 2.00000
114 -4.3057 2.00000
115 -4.2653 2.00000
116 -4.2228 2.00000
117 -4.2026 2.00000
118 -4.1688 2.00000
119 -4.1065 2.00000
120 -4.0382 2.00000
121 -4.0193 2.00000
122 -3.9721 2.00000
123 -3.9375 2.00000
124 -3.9147 2.00000
125 -3.8525 2.00000
126 -3.8396 2.00000
127 -3.7595 2.00000
128 -3.6893 2.00000
129 -3.6805 2.00000
130 -3.5989 2.00000
131 -3.4589 2.00000
132 -3.4105 2.00000
133 -3.3832 2.00000
134 -3.3518 2.00000
135 -3.3036 2.00000
136 -3.2850 2.00000
137 -3.2505 2.00000
138 -3.1598 2.00000
139 -3.1221 2.00000
140 -3.1052 2.00000
141 -3.0589 2.00000
142 -2.9883 2.00000
143 -2.9385 2.00000
144 -2.9129 2.00000
145 -2.6270 2.00000
146 -2.5781 2.00000
147 -2.4029 2.00000
148 -2.4011 2.00000
149 -2.2856 2.00000
150 -2.2812 2.00000
151 -2.2135 2.00000
152 -2.2077 2.00000
153 -2.1082 2.00000
154 -2.0976 2.00000
155 -2.0203 2.00000
156 -1.9898 2.00000
157 -1.9802 2.00000
158 -1.9361 2.00000
159 -1.9119 2.00000
160 -1.8630 2.00000
161 -1.8067 2.00000
162 -1.7223 2.00000
163 -1.6851 2.00000
164 -0.9608 1.10071
165 0.3167 -0.00000
166 0.3313 -0.00000
167 0.7801 -0.00000
168 0.7823 -0.00000
169 1.4394 -0.00000
170 1.4952 -0.00000
171 1.5567 -0.00000
172 1.5709 -0.00000
173 1.5821 -0.00000
174 1.6023 -0.00000
175 1.7126 -0.00000
176 1.7318 -0.00000
177 1.9066 -0.00000
178 1.9330 -0.00000
179 2.1257 -0.00000
180 2.1557 -0.00000
181 2.1755 -0.00000
182 2.1888 -0.00000
183 2.2937 -0.00000
184 2.3040 -0.00000
185 2.3080 -0.00000
186 2.3307 -0.00000
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188 2.3645 -0.00000
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190 2.5416 -0.00000
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195 3.2412 -0.00000
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198 3.3669 -0.00000
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200 3.4368 -0.00000
201 3.4758 -0.00000
202 3.4821 -0.00000
203 3.5632 -0.00000
204 3.6067 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7191 2.00000
2 -24.2202 2.00000
3 -23.9754 2.00000
4 -23.2646 2.00000
5 -22.8964 2.00000
6 -22.0242 2.00000
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128 -3.4991 2.00000
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130 -3.4816 2.00000
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137 -3.0067 2.00000
138 -2.9568 2.00000
139 -2.8876 2.00000
140 -2.8117 2.00000
141 -2.7521 2.00000
142 -2.7439 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29948.93795-35752.07632 29598.36073 118.78812 8.03440 68.07058
Hartree 34353.29282-29378.85565 33511.28781 46.65271 33.55788 51.28559
E(xc) -1328.01033 -1329.64449 -1327.38721 0.31856 -0.20346 -0.08234
Local -68560.12041 60865.05519-67332.37842 -162.55399 -52.07853 -122.55649
n-local 889.71381 907.42442 908.04358 -0.59021 0.30524 3.53040
augment -22.50573 -20.66721 -24.00273 -0.53984 0.61480 0.59898
Kinetic 4566.35178 4544.23478 4503.88825 -3.50485 9.63873 -1.79151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7834628 -19.9726123 -17.6313349 -1.4295047 -0.1309459 -0.9447950
in kB -5.9291088 -15.2142811 -13.4307962 -1.0889355 -0.0997490 -0.7197044
external PRESSURE = -11.5247287 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.805E+00 -.468E+01 0.137E-04 -.309E-05 0.134E-05
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.872E+00 0.470E+01 0.195E-04 -.115E-03 -.254E-04
0.414E+02 -.867E+02 -.275E+02 -.465E+02 0.879E+02 0.318E+02 0.509E+01 -.119E+01 -.432E+01 0.207E-04 0.160E-03 -.242E-04
0.282E+02 -.101E+03 0.254E+02 -.302E+02 0.106E+03 -.320E+02 0.208E+01 -.436E+01 0.630E+01 0.152E-03 0.276E-03 -.215E-04
-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.530E+01 0.877E+00 -.470E+01 0.175E-04 -.112E-03 0.238E-04
-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.349E+02 -.528E+01 0.899E+00 0.464E+01 0.160E-04 -.650E-05 0.183E-05
-.238E+02 -.128E+03 0.305E+02 0.283E+02 0.135E+03 -.315E+02 -.436E+01 -.666E+01 0.104E+01 -.373E-04 0.204E-03 0.123E-03
0.382E+02 -.835E+02 0.292E+02 -.434E+02 0.845E+02 -.335E+02 0.520E+01 -.978E+00 0.429E+01 0.229E-04 0.169E-03 0.166E-04
-.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.356E+02 -.529E+01 0.887E+00 -.467E+01 0.166E-04 -.915E-05 0.318E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 0.162E-04 -.115E-03 -.268E-04
0.333E+02 -.864E+02 -.312E+02 -.382E+02 0.875E+02 0.356E+02 0.493E+01 -.108E+01 -.434E+01 0.105E-04 0.151E-03 -.289E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.258E-04 -.118E-03 0.304E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.853E+00 0.466E+01 0.132E-04 -.622E-05 -.218E-05
0.848E+01 -.531E+02 -.106E+02 -.877E+01 0.468E+02 0.107E+02 0.270E+00 0.675E+01 -.192E+00 0.260E-04 -.553E-03 -.455E-04
0.503E+02 -.581E+03 -.859E+02 -.572E+02 0.594E+03 0.869E+02 0.684E+01 -.129E+02 -.895E+00 0.856E-04 0.140E-03 0.115E-03
-.217E+03 -.811E+03 -.518E+02 0.261E+03 0.826E+03 0.412E+02 -.435E+02 -.153E+02 0.106E+02 -.134E-02 0.977E-03 -.107E-02
0.118E+03 -.837E+03 0.344E+03 -.134E+03 0.851E+03 -.382E+03 0.159E+02 -.146E+02 0.384E+02 0.797E-03 0.491E-03 0.186E-02
0.330E+02 -.800E+03 -.320E+03 -.416E+02 0.814E+03 0.364E+03 0.853E+01 -.136E+02 -.445E+02 -.768E-03 0.751E-03 -.227E-02
0.200E+03 -.733E+03 -.238E+02 -.225E+03 0.740E+03 0.320E+02 0.252E+02 -.707E+01 -.818E+01 0.161E-02 0.153E-02 0.123E-02
0.116E+02 -.812E+03 -.243E+02 -.100E+02 0.858E+03 0.230E+02 -.163E+01 -.465E+02 0.136E+01 0.385E-04 -.219E-02 -.692E-04
-.243E+03 -.758E+03 0.236E+03 0.275E+03 0.767E+03 -.248E+03 -.322E+02 -.908E+01 0.122E+02 -.103E-02 0.112E-02 0.328E-02
-----------------------------------------------------------------------------------------------
-.591E+02 0.659E+02 0.339E+02 0.000E+00 0.227E-12 0.568E-13 0.591E+02 -.659E+02 -.338E+02 -.419E-03 0.207E-01 0.331E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50950 7.79140 0.68167 -0.002320 0.015795 0.007210
6.51221 9.75541 4.81837 0.000100 0.006640 -0.001053
0.76266 7.78612 2.09114 -0.008027 0.014864 0.003551
0.76563 9.71232 3.45071 -0.020297 -0.003749 0.010513
6.59060 13.72037 4.75496 -0.006325 0.065181 0.059279
0.80878 13.63507 3.31942 0.098189 0.013444 0.011300
6.52339 11.61562 0.71242 -0.000432 -0.005560 -0.023385
6.47968 5.81795 4.79288 0.000773 -0.009963 -0.004725
0.77164 11.62117 2.10759 0.010244 -0.035832 -0.043386
0.73162 5.79895 3.40098 -0.001298 0.001764 -0.001079
2.71363 16.76775 5.59534 -0.098427 0.034562 -0.024813
6.51136 7.79953 6.12292 -0.000299 0.006979 0.005561
6.51612 9.72956 10.17113 0.003755 0.000114 -0.011095
0.76557 7.83181 7.52245 -0.004758 -0.004733 -0.013588
0.76957 9.82215 8.79943 -0.002150 -0.013084 0.020342
6.51825 13.61174 10.30728 0.023525 0.030550 -0.022793
0.78383 13.75142 8.92397 0.032022 0.119594 -0.081191
6.52031 11.75420 6.08723 -0.004270 -0.009198 0.002547
6.48029 5.79927 10.21583 0.001557 0.003358 0.000423
0.77047 11.82267 7.49863 -0.014026 -0.000241 0.019845
0.73474 5.82992 8.82993 -0.001690 -0.003518 0.002675
2.67581 7.78917 0.68048 0.006167 0.004833 0.011040
2.67811 9.78100 4.82206 0.013969 -0.030119 -0.044285
4.59079 7.79541 2.09119 0.010719 0.012525 -0.000744
4.59462 9.72228 3.45344 0.027042 -0.006889 -0.005146
2.73962 13.73839 4.71264 0.021534 -0.091622 -0.005096
4.67763 13.66030 3.33473 -0.086230 0.065706 0.047391
2.69747 11.60656 0.73608 0.019602 -0.017178 0.018910
2.64704 5.82238 4.79125 0.001463 -0.008901 -0.007955
4.62341 11.63607 2.11402 -0.001857 0.001700 0.014127
4.56339 5.80671 3.40175 0.001799 0.004889 -0.004250
2.67547 7.81312 6.11344 0.004596 -0.025055 0.028190
2.68141 9.72977 10.18010 0.009862 0.009986 -0.016416
4.59003 7.81150 7.51615 0.008291 0.009486 0.000433
4.59550 9.78951 8.80382 0.014139 -0.004733 0.019074
2.69519 13.58916 10.33404 -0.001621 0.024150 0.010276
4.58998 13.69590 8.90511 -0.006816 0.053073 -0.021522
2.68424 11.78211 6.08519 0.014400 0.055237 -0.012358
2.64964 5.79832 10.21715 0.000945 -0.014211 -0.004581
4.59850 11.77293 7.49592 0.016004 0.020107 0.018047
4.56367 5.81710 8.82790 0.003565 -0.005264 -0.000094
4.50647 16.76314 8.10765 -0.000886 0.005894 -0.008184
2.77533 15.07312 5.61982 0.021077 -0.002796 -0.074860
0.85769 14.93304 2.26469 -0.032002 0.001995 -0.004961
2.56454 4.51970 5.85994 -0.005408 0.014456 0.006667
0.64646 4.48944 2.34049 0.003904 0.009053 0.007008
2.79122 14.91195 0.51434 0.000333 0.004919 0.031971
0.96798 15.28282 8.41737 0.017931 -0.278455 0.255159
2.56305 4.49348 0.44537 -0.000660 0.000261 -0.004296
0.64862 4.54608 7.73884 -0.000154 0.012344 0.003788
6.66994 14.97923 5.80680 -0.071500 -0.211417 -0.006192
4.72325 14.96416 2.28444 -0.005779 -0.017718 -0.001090
6.39410 4.51582 5.86232 0.000381 0.005032 -0.004406
4.48023 4.49889 2.33890 0.001462 0.008337 0.007483
6.59676 14.93742 0.48717 -0.001503 0.008492 0.006098
4.55489 15.10442 8.08816 -0.011590 0.043246 -0.002070
6.39538 4.49328 0.44314 0.004514 0.008423 -0.009722
4.48002 4.52824 7.74288 0.002190 0.007027 0.005108
0.08616 15.03524 1.61899 -0.003223 0.020513 -0.021423
7.15391 4.43412 6.51504 0.003147 -0.004297 0.001008
1.40473 4.39910 1.68840 0.002598 -0.001834 0.001063
2.01785 15.04988 1.15213 -0.007983 0.005346 0.004357
0.69751 15.79534 7.62421 0.107805 0.141341 -0.288696
7.15387 4.40210 1.09485 0.000321 -0.004177 -0.000993
1.41103 4.45068 7.09075 0.003269 0.005276 -0.000739
7.21599 15.78146 5.65085 0.081936 0.167606 0.002462
3.93842 15.07028 1.65453 0.028053 -0.003706 -0.009083
3.32450 4.42673 6.51044 0.004678 0.009677 0.000543
5.23887 4.40851 1.68712 -0.000866 -0.004482 0.001308
5.83262 15.06202 1.14298 0.011715 0.002775 0.004552
3.32188 4.40481 1.09709 0.000817 -0.004798 -0.000308
5.24103 4.43956 7.09203 0.002909 -0.004393 0.000571
3.30753 19.09040 7.16590 -0.015971 0.382212 -0.061753
3.33740 17.43016 7.08067 -0.037070 0.128734 0.074530
5.99746 17.23046 7.76399 -0.143882 0.008771 0.042307
2.10720 17.26074 4.16734 0.012844 0.029635 0.119008
4.23283 17.17367 9.63027 0.002220 -0.011564 -0.066327
1.07196 16.77395 6.21931 0.157681 -0.061604 0.022987
3.34241 20.07511 7.14111 -0.026147 -0.347568 0.060975
4.29760 17.08593 5.03370 -0.190577 -0.357243 -0.055030
-----------------------------------------------------------------------------------
total drift: 0.034194 0.017075 0.091318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8020276887 eV
energy without entropy= -445.7222662262 energy(sigma->0) = -445.77544053
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.928 0.061 1.713
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.918 0.169 1.793
6 0.714 0.917 0.154 1.785
7 0.727 0.939 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.883 0.452 1.928
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.918 0.060 1.702
16 0.716 0.912 0.153 1.782
17 0.707 0.910 0.179 1.796
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.913 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.923 0.056 1.704
25 0.723 0.933 0.062 1.718
26 0.705 0.920 0.184 1.809
27 0.715 0.909 0.152 1.776
28 0.727 0.942 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.910 0.175 1.791
38 0.727 0.918 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.628 0.947 0.476 2.051
43 1.241 2.959 0.005 4.205
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.956 0.009 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.014 2.055 0.006 3.076
75 1.475 3.747 0.006 5.227
76 1.473 3.749 0.005 5.227
77 1.474 3.748 0.006 5.228
78 1.471 3.740 0.003 5.214
79 1.471 3.739 0.006 5.216
80 1.478 3.714 0.004 5.196
--------------------------------------------------
tot 61.80 110.31 5.02 177.14
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 794.888
User time (sec): 793.012
System time (sec): 1.876
Elapsed time (sec): 794.980
Maximum memory used (kb): 1606784.
Average memory used (kb): N/A
Minor page faults: 178618
Major page faults: 0
Voluntary context switches: 8232