iterations/neb0_image07_iter42_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 17:39:02
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 0.307 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.33 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.105 0.539 0.309- 44 1.68 26 2.34 5 2.36 9 2.37
7 0.851 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 31 2.36 10 2.36 12 2.39
9 0.101 0.459 0.194- 4 2.33 28 2.36 7 2.37 6 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.342 0.662 0.516- 76 1.63 78 1.67 43 1.68 74 1.78 80 1.82
12 0.849 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 1 2.36 15 2.36
14 0.099 0.309 0.694- 12 2.37 15 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 33 2.36 13 2.36 14 2.37 20 2.39
16 0.849 0.537 0.949- 55 1.69 37 2.35 17 2.35 7 2.36
17 0.102 0.543 0.826- 48 1.67 36 2.33 16 2.35 20 2.41
18 0.851 0.464 0.563- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 18 2.37 38 2.38 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.37 38 2.39
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.358 0.541 0.430- 43 1.68 27 2.33 6 2.34 38 2.37
27 0.608 0.539 0.308- 52 1.68 26 2.33 30 2.36 5 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.37 14 2.37 34 2.37 29 2.40
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 17 2.33 37 2.34 28 2.35
37 0.598 0.539 0.826- 56 1.65 36 2.34 16 2.35 40 2.39
38 0.350 0.466 0.562- 40 2.37 26 2.37 20 2.38 23 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.659 0.746- 77 1.60 75 1.60 56 1.62 74 1.74
43 0.375 0.596 0.515- 26 1.68 11 1.68
44 0.111 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.143 0.603 0.771- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.533- 66 0.97 5 1.66
52 0.614 0.591 0.213- 67 1.01 27 1.68
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 1.69
56 0.599 0.595 0.746- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.060 0.620 0.716- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.939 0.622 0.518- 51 0.97
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 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 0.433 0.753 0.660- 79 0.99
74 0.447 0.689 0.648- 42 1.74 11 1.78
75 0.792 0.679 0.716- 42 1.60
76 0.296 0.680 0.376- 11 1.63
77 0.549 0.680 0.880- 42 1.60
78 0.138 0.668 0.568- 11 1.67
79 0.432 0.793 0.662- 73 0.99
80 0.561 0.688 0.494- 11 1.82
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)
0.849050290 0.307498700 0.063214360
0.849882210 0.385165580 0.444628850
0.099086520 0.307328380 0.192672580
0.099279020 0.383470940 0.317674890
0.856708460 0.541127540 0.436694380
0.105342530 0.538503590 0.308985370
0.850992550 0.458674110 0.065835930
0.845308110 0.229611340 0.442010190
0.100762040 0.458947220 0.194051350
0.095193910 0.228870220 0.313986190
0.342143270 0.661889290 0.515769600
0.849354370 0.307908530 0.565082130
0.849680370 0.384003590 0.939038930
0.099432950 0.308890300 0.693790300
0.100175890 0.387464550 0.812639980
0.849253100 0.537390540 0.948733780
0.102050770 0.543006590 0.826119320
0.851064360 0.463829810 0.562914590
0.845320790 0.228884400 0.942520470
0.100106810 0.466821750 0.692634810
0.095542130 0.229885020 0.815148460
0.349019400 0.307566120 0.063153170
0.348898550 0.386477310 0.444924950
0.598995060 0.307543870 0.192531790
0.599606670 0.383656150 0.318231630
0.358132130 0.540867940 0.430327540
0.607735280 0.538651830 0.308306860
0.351178570 0.458415510 0.067725300
0.345329150 0.229570980 0.441757340
0.602121950 0.459211140 0.194272570
0.595391070 0.229161560 0.314075890
0.349006390 0.308341990 0.564558120
0.350011800 0.384236320 0.939690270
0.598948420 0.308242350 0.693473540
0.599423970 0.386191280 0.812811950
0.348832290 0.536514740 0.951422200
0.597547830 0.539241250 0.825677020
0.349966300 0.466139990 0.562332180
0.345584170 0.228846740 0.942620540
0.599997860 0.464538130 0.691357550
0.595358950 0.229534670 0.814865850
0.597911520 0.658938800 0.745726700
0.375289450 0.596281920 0.514818570
0.111293840 0.589563990 0.210519560
0.334562950 0.178182080 0.540729830
0.084210750 0.177147830 0.216035670
0.364638860 0.588616890 0.046770250
0.143096010 0.603430090 0.771303370
0.334318190 0.177299060 0.040984990
0.084484610 0.179220060 0.714230410
0.862277160 0.592137750 0.533130840
0.614484210 0.590936490 0.212874260
0.834275290 0.178263390 0.541006290
0.584511270 0.177528680 0.215904960
0.860965660 0.589689370 0.044543270
0.598978380 0.594894260 0.746009570
0.834453880 0.177326370 0.040837460
0.584437450 0.178657560 0.714562090
0.011548640 0.593234760 0.150141160
0.933411850 0.175115290 0.601299710
0.183100290 0.173707850 0.155779730
0.264028660 0.593898820 0.105324340
0.059901720 0.620073570 0.715921530
0.933321780 0.173820740 0.101081570
0.183916170 0.175607000 0.654314160
0.939338860 0.622008560 0.518140600
0.513555370 0.594036380 0.153347220
0.433674140 0.174743900 0.600936290
0.683423080 0.174056080 0.155696480
0.761606090 0.594374040 0.104684110
0.433208740 0.173901680 0.101234350
0.683708030 0.175288790 0.654408520
0.433173890 0.753375930 0.660219310
0.447457200 0.689184670 0.648081290
0.791508580 0.679117770 0.716395730
0.295554200 0.679827680 0.375500820
0.548531030 0.680226360 0.879811880
0.137770680 0.667960580 0.567705640
0.432299160 0.792618380 0.662290180
0.560998830 0.688019020 0.493685860
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)
0.84905029 0.30749870 0.06321436
0.84988221 0.38516558 0.44462885
0.09908652 0.30732838 0.19267258
0.09927902 0.38347094 0.31767489
0.85670846 0.54112754 0.43669438
0.10534253 0.53850359 0.30898537
0.85099255 0.45867411 0.06583593
0.84530811 0.22961134 0.44201019
0.10076204 0.45894722 0.19405135
0.09519391 0.22887022 0.31398619
0.34214327 0.66188929 0.51576960
0.84935437 0.30790853 0.56508213
0.84968037 0.38400359 0.93903893
0.09943295 0.30889030 0.69379030
0.10017589 0.38746455 0.81263998
0.84925310 0.53739054 0.94873378
0.10205077 0.54300659 0.82611932
0.85106436 0.46382981 0.56291459
0.84532079 0.22888440 0.94252047
0.10010681 0.46682175 0.69263481
0.09554213 0.22988502 0.81514846
0.34901940 0.30756612 0.06315317
0.34889855 0.38647731 0.44492495
0.59899506 0.30754387 0.19253179
0.59960667 0.38365615 0.31823163
0.35813213 0.54086794 0.43032754
0.60773528 0.53865183 0.30830686
0.35117857 0.45841551 0.06772530
0.34532915 0.22957098 0.44175734
0.60212195 0.45921114 0.19427257
0.59539107 0.22916156 0.31407589
0.34900639 0.30834199 0.56455812
0.35001180 0.38423632 0.93969027
0.59894842 0.30824235 0.69347354
0.59942397 0.38619128 0.81281195
0.34883229 0.53651474 0.95142220
0.59754783 0.53924125 0.82567702
0.34996630 0.46613999 0.56233218
0.34558417 0.22884674 0.94262054
0.59999786 0.46453813 0.69135755
0.59535895 0.22953467 0.81486585
0.59791152 0.65893880 0.74572670
0.37528945 0.59628192 0.51481857
0.11129384 0.58956399 0.21051956
0.33456295 0.17818208 0.54072983
0.08421075 0.17714783 0.21603567
0.36463886 0.58861689 0.04677025
0.14309601 0.60343009 0.77130337
0.33431819 0.17729906 0.04098499
0.08448461 0.17922006 0.71423041
0.86227716 0.59213775 0.53313084
0.61448421 0.59093649 0.21287426
0.83427529 0.17826339 0.54100629
0.58451127 0.17752868 0.21590496
0.86096566 0.58968937 0.04454327
0.59897838 0.59489426 0.74600957
0.83445388 0.17732637 0.04083746
0.58443745 0.17865756 0.71456209
0.01154864 0.59323476 0.15014116
0.93341185 0.17511529 0.60129971
0.18310029 0.17370785 0.15577973
0.26402866 0.59389882 0.10532434
0.05990172 0.62007357 0.71592153
0.93332178 0.17382074 0.10108157
0.18391617 0.17560700 0.65431416
0.93933886 0.62200856 0.51814060
0.51355537 0.59403638 0.15334722
0.43367414 0.17474390 0.60093629
0.68342308 0.17405608 0.15569648
0.76160609 0.59437404 0.10468411
0.43320874 0.17390168 0.10123435
0.68370803 0.17528879 0.65440852
0.43317389 0.75337593 0.66021931
0.44745720 0.68918467 0.64808129
0.79150858 0.67911777 0.71639573
0.29555420 0.67982768 0.37550082
0.54853103 0.68022636 0.87981188
0.13777068 0.66796058 0.56770564
0.43229916 0.79261838 0.66229018
0.56099883 0.68801902 0.49368586
position of ions in cartesian coordinates (Angst):
6.50635728 7.78777358 0.68507046
6.51273236 9.75478051 4.81855845
0.75930991 7.78346002 2.08804284
0.76078506 9.71186172 3.44272538
6.56504260 13.70470430 4.73257054
0.80725034 13.63824962 3.34855479
6.52124101 11.61647224 0.71348109
6.47768058 5.81518272 4.79017935
0.77214959 11.62338908 2.10298493
0.72948045 5.79641297 3.40274998
2.62187809 16.76314054 5.58952926
6.50868747 7.79815301 6.12394196
6.51118564 9.72535172 10.17660903
0.76196464 7.82301752 7.51878587
0.76765786 9.81300469 8.80679075
6.50791143 13.61006029 10.28167464
0.78202526 13.75229350 8.95286986
6.52179130 11.74704653 6.10045177
6.47777775 5.79677209 10.21433939
0.76712850 11.82282100 7.50626352
0.73214890 5.82211399 8.83397580
2.67457056 7.78948107 0.68440732
2.67364448 9.78800165 4.82176736
4.59015904 7.78891756 2.08651707
4.59484587 9.71655239 3.44875891
2.74440233 13.69812962 4.66357144
4.65713622 13.64200398 3.34120160
2.69111650 11.60992289 0.73395668
2.64629181 5.81416055 4.78743915
4.61412072 11.63007317 2.10538235
4.56254131 5.80379150 3.40372208
2.67447087 7.80913091 6.11826313
2.68217542 9.73124589 10.18366778
4.58980164 7.80660740 7.51535306
4.59344582 9.78075760 8.80865443
2.67313672 13.58787961 10.31080975
4.57906878 13.65693175 8.94807654
2.68182675 11.80555461 6.09414004
2.64824605 5.79581831 10.21542387
4.59784360 11.76498559 7.49242152
4.56229517 5.81324096 8.83091308
4.58185577 16.68841584 8.08163414
2.87588058 15.10155516 5.57922270
0.85285583 14.93141552 2.28145521
2.56378934 4.51267499 5.86002976
0.64531540 4.48648137 2.34123473
2.79426405 14.90742908 0.50686136
1.09655903 15.28259115 8.35881516
2.56191372 4.49031145 0.44416499
0.64741401 4.53896308 7.74030065
6.60771610 14.99659908 5.77767753
4.70885395 14.96617573 2.30697370
6.39313497 4.51473427 5.86302583
4.47916831 4.49612686 2.33981819
6.59766595 14.93459092 0.48272700
4.59003122 15.06641101 8.08469967
6.39450353 4.49100311 0.44256617
4.47860262 4.52471710 7.74389516
0.08849838 15.02438218 1.62711879
7.15282835 4.43500486 6.51644130
1.40311583 4.39935975 1.68822544
2.02327802 15.04120030 1.14142726
0.45903287 15.70410725 7.75862776
7.15213813 4.40221883 1.09544726
1.40936800 4.44745800 7.09097267
7.19824762 15.75311319 5.61522440
3.93542616 15.04468417 1.66186369
3.32328830 4.42559896 6.51250282
5.23713940 4.40817909 1.68732323
5.83626363 15.05323581 1.13448892
3.31972190 4.40426873 1.09710297
5.23932300 4.43939895 7.09199528
3.31945484 19.08014948 7.15496832
3.42890927 17.45442879 7.02342544
6.06540940 17.19947247 7.76376679
2.26486139 17.21745179 4.06940002
4.20344814 17.22754884 9.53475009
1.05575050 16.91690324 6.15237362
3.31275169 20.07401162 7.17741088
4.29899013 17.42490730 5.35020202
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2352
Maximum index for augmentation-charges 4209 (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) : 0.2098680E+04 (-0.1159990E+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 = 23512.32248782
-Hartree energ DENC = -37694.28805680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89724879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01568527
eigenvalues EBANDS = -529.35428164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.68043633 eV
energy without entropy = 2098.66475106 energy(sigma->0) = 2098.67520791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2236164E+04 (-0.2143835E+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 = 23512.32248782
-Hartree energ DENC = -37694.28805680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89724879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01053389
eigenvalues EBANDS = -2765.51303621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.48346962 eV
energy without entropy = -137.49400351 energy(sigma->0) = -137.48698091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3262326E+03 (-0.3208349E+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 = 23512.32248782
-Hartree energ DENC = -37694.28805680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89724879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02878189
eigenvalues EBANDS = -3091.70636464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.71611383 eV
energy without entropy = -463.68733194 energy(sigma->0) = -463.70651986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1303214E+02 (-0.1298423E+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 = 23512.32248782
-Hartree energ DENC = -37694.28805680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89724879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02832715
eigenvalues EBANDS = -3104.73896391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.74825837 eV
energy without entropy = -476.71993121 energy(sigma->0) = -476.73881598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4789688E+00 (-0.4787279E+00)
number of electron 325.9999682 magnetization
augmentation part 12.2105741 magnetization
Broyden mixing:
rms(total) = 0.42617E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44601E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -37694.28805680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89724879
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02835311
eigenvalues EBANDS = -3105.21790671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.22722712 eV
energy without entropy = -477.19887401 energy(sigma->0) = -477.21777609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2842369E+02 (-0.1488912E+02)
number of electron 325.9999714 magnetization
augmentation part 9.3150582 magnetization
Broyden mixing:
rms(total) = 0.27267E+01 rms(broyden)= 0.27245E+01
rms(prec ) = 0.27952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38102.07820645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31708232
PAW double counting = 19827.64216312 -19158.69546759
entropy T*S EENTRO = -0.02443692
eigenvalues EBANDS = -2689.16903782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.80354131 eV
energy without entropy = -448.77910439 energy(sigma->0) = -448.79539567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3018315E+01 (-0.3186070E+01)
number of electron 325.9999718 magnetization
augmentation part 8.8668872 magnetization
Broyden mixing:
rms(total) = 0.12794E+01 rms(broyden)= 0.12791E+01
rms(prec ) = 0.13062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38141.83760675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.82584949
PAW double counting = 26486.85199321 -25817.73221748
entropy T*S EENTRO = -0.02703258
eigenvalues EBANDS = -2650.07057452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78522660 eV
energy without entropy = -445.75819402 energy(sigma->0) = -445.77621574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3886040E+00 (-0.5687493E+00)
number of electron 325.9999711 magnetization
augmentation part 9.1790794 magnetization
Broyden mixing:
rms(total) = 0.57908E+00 rms(broyden)= 0.57883E+00
rms(prec ) = 0.59605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
1.8631 0.8961 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38148.65720983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.69651362
PAW double counting = 30621.27409268 -29951.38301643
entropy T*S EENTRO = -0.02139581
eigenvalues EBANDS = -2645.50996890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39662264 eV
energy without entropy = -445.37522683 energy(sigma->0) = -445.38949071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9084391E-01 (-0.9785633E-01)
number of electron 325.9999714 magnetization
augmentation part 9.2904925 magnetization
Broyden mixing:
rms(total) = 0.29450E+00 rms(broyden)= 0.29374E+00
rms(prec ) = 0.32779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
2.3169 0.9772 0.9772 0.6733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38188.49748207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23750232
PAW double counting = 33433.99621738 -32764.43871435
entropy T*S EENTRO = -0.06268522
eigenvalues EBANDS = -2608.74497882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30577874 eV
energy without entropy = -445.24309352 energy(sigma->0) = -445.28488366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.2869067E+00 (-0.2094153E+00)
number of electron 325.9999714 magnetization
augmentation part 9.0461159 magnetization
Broyden mixing:
rms(total) = 0.42053E+00 rms(broyden)= 0.41802E+00
rms(prec ) = 0.47108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.3647 0.9615 0.9615 0.8080 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38209.31754115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22564853
PAW double counting = 34738.25199428 -34068.82493362
entropy T*S EENTRO = 0.01499148
eigenvalues EBANDS = -2590.14720697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59268542 eV
energy without entropy = -445.60767690 energy(sigma->0) = -445.59768258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3022036E+00 (-0.1835819E-01)
number of electron 325.9999714 magnetization
augmentation part 9.0875297 magnetization
Broyden mixing:
rms(total) = 0.21677E+00 rms(broyden)= 0.21660E+00
rms(prec ) = 0.24048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.3143 1.2610 0.9817 0.7895 0.7895 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38210.19665340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22977390
PAW double counting = 34763.87316196 -34094.33429686
entropy T*S EENTRO = -0.02609268
eigenvalues EBANDS = -2589.04073680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29048185 eV
energy without entropy = -445.26438916 energy(sigma->0) = -445.28178429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1956429E-01 (-0.4896306E-01)
number of electron 325.9999714 magnetization
augmentation part 9.1949618 magnetization
Broyden mixing:
rms(total) = 0.10322E+00 rms(broyden)= 0.10059E+00
rms(prec ) = 0.11412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
2.4383 1.9746 0.9000 0.9000 0.6248 0.6152 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38209.87860157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18731989
PAW double counting = 34547.65166848 -33877.95998094
entropy T*S EENTRO = -0.04538845
eigenvalues EBANDS = -2589.43029700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27091756 eV
energy without entropy = -445.22552911 energy(sigma->0) = -445.25578808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9059028E-02 (-0.3710043E-02)
number of electron 325.9999713 magnetization
augmentation part 9.1508672 magnetization
Broyden mixing:
rms(total) = 0.54130E-01 rms(broyden)= 0.53544E-01
rms(prec ) = 0.60980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.5321 2.0178 0.8490 0.8490 0.7621 0.7621 0.5722 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.33195561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42220146
PAW double counting = 34516.45388951 -33846.74482932
entropy T*S EENTRO = -0.01879762
eigenvalues EBANDS = -2587.26484704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27997659 eV
energy without entropy = -445.26117897 energy(sigma->0) = -445.27371071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1564361E-02 (-0.4897035E-03)
number of electron 325.9999714 magnetization
augmentation part 9.1693503 magnetization
Broyden mixing:
rms(total) = 0.27714E-01 rms(broyden)= 0.27403E-01
rms(prec ) = 0.31526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.5611 2.5611 0.9806 0.9806 0.9064 0.9064 0.8499 0.5270 0.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.74262336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44939799
PAW double counting = 34497.42360197 -33827.70345233
entropy T*S EENTRO = -0.03098465
eigenvalues EBANDS = -2586.87871388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27841223 eV
energy without entropy = -445.24742757 energy(sigma->0) = -445.26808401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2752362E-02 (-0.4208969E-03)
number of electron 325.9999714 magnetization
augmentation part 9.1698858 magnetization
Broyden mixing:
rms(total) = 0.13819E-01 rms(broyden)= 0.13814E-01
rms(prec ) = 0.16909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.8074 2.4740 1.2361 0.9295 0.9295 0.8484 0.8484 0.5297 0.5297 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.80148465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46543268
PAW double counting = 34422.82543443 -33753.08120112
entropy T*S EENTRO = -0.02924518
eigenvalues EBANDS = -2586.86446276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28116459 eV
energy without entropy = -445.25191940 energy(sigma->0) = -445.27141619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1588163E-02 (-0.1663456E-03)
number of electron 325.9999714 magnetization
augmentation part 9.1677347 magnetization
Broyden mixing:
rms(total) = 0.74830E-02 rms(broyden)= 0.74215E-02
rms(prec ) = 0.96339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.9575 2.4151 1.6236 0.9217 0.9217 0.8836 0.8836 0.7991 0.7991 0.5312
0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38213.01715397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50020465
PAW double counting = 34425.65127240 -33755.91246165
entropy T*S EENTRO = -0.02689908
eigenvalues EBANDS = -2586.68207714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28275275 eV
energy without entropy = -445.25585367 energy(sigma->0) = -445.27378639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1844083E-02 (-0.7062448E-04)
number of electron 325.9999714 magnetization
augmentation part 9.1653116 magnetization
Broyden mixing:
rms(total) = 0.80479E-02 rms(broyden)= 0.80201E-02
rms(prec ) = 0.96613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
3.0164 2.4485 1.7477 1.0418 1.0418 0.8398 0.8398 0.5307 0.5307 0.8215
0.8215 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38213.18528006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52716320
PAW double counting = 34435.00105390 -33765.26997692
entropy T*S EENTRO = -0.02589929
eigenvalues EBANDS = -2586.53601970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28459683 eV
energy without entropy = -445.25869754 energy(sigma->0) = -445.27596374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1375906E-02 (-0.3120566E-04)
number of electron 325.9999714 magnetization
augmentation part 9.1671952 magnetization
Broyden mixing:
rms(total) = 0.41279E-02 rms(broyden)= 0.40827E-02
rms(prec ) = 0.57310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
3.1947 2.3542 2.3542 1.0133 1.0133 0.8578 0.8578 0.9656 0.8235 0.8235
0.5300 0.5300 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38213.04186164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52774871
PAW double counting = 34434.65150713 -33764.92113728
entropy T*S EENTRO = -0.02742518
eigenvalues EBANDS = -2586.67916651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28597274 eV
energy without entropy = -445.25854755 energy(sigma->0) = -445.27683101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1896053E-02 (-0.2405222E-04)
number of electron 325.9999714 magnetization
augmentation part 9.1639812 magnetization
Broyden mixing:
rms(total) = 0.79725E-02 rms(broyden)= 0.79328E-02
rms(prec ) = 0.91096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
3.8520 2.6896 2.4715 1.0612 1.0612 1.2621 0.8394 0.8394 0.5319 0.5319
0.9278 0.9278 0.7490 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.85242959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53443118
PAW double counting = 34439.46304839 -33769.73621399
entropy T*S EENTRO = -0.02527360
eigenvalues EBANDS = -2586.87579321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28786879 eV
energy without entropy = -445.26259519 energy(sigma->0) = -445.27944426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1452404E-02 (-0.4285328E-04)
number of electron 325.9999714 magnetization
augmentation part 9.1653861 magnetization
Broyden mixing:
rms(total) = 0.38633E-02 rms(broyden)= 0.38591E-02
rms(prec ) = 0.43664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
4.1572 2.7391 2.5111 1.5266 1.0261 1.0261 0.5315 0.5315 0.8300 0.8300
0.8410 0.8410 0.7613 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.46109735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52651543
PAW double counting = 34436.14593735 -33766.41744793
entropy T*S EENTRO = -0.02602895
eigenvalues EBANDS = -2587.26156178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28932120 eV
energy without entropy = -445.26329225 energy(sigma->0) = -445.28064488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3832022E-03 (-0.1300950E-04)
number of electron 325.9999714 magnetization
augmentation part 9.1672946 magnetization
Broyden mixing:
rms(total) = 0.18043E-02 rms(broyden)= 0.17675E-02
rms(prec ) = 0.19592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
5.1384 2.8043 2.4691 1.6774 1.1327 1.1327 0.9984 0.9984 0.8417 0.8417
0.5316 0.5316 0.7954 0.7954 0.7953 0.7953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.24147583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52090340
PAW double counting = 34435.34657251 -33765.61626164
entropy T*S EENTRO = -0.02676901
eigenvalues EBANDS = -2587.47703585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28970440 eV
energy without entropy = -445.26293538 energy(sigma->0) = -445.28078139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2130755E-03 (-0.6254815E-05)
number of electron 325.9999714 magnetization
augmentation part 9.1678029 magnetization
Broyden mixing:
rms(total) = 0.25899E-02 rms(broyden)= 0.25824E-02
rms(prec ) = 0.28840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
6.2348 2.8684 2.5112 1.9811 1.0893 1.0893 1.0038 1.0038 0.5316 0.5316
0.8020 0.7896 0.7896 0.8862 0.8862 0.8489 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.14753056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52079173
PAW double counting = 34436.42370197 -33766.69295264
entropy T*S EENTRO = -0.02704000
eigenvalues EBANDS = -2587.57125000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28991747 eV
energy without entropy = -445.26287747 energy(sigma->0) = -445.28090414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1189449E-03 (-0.1083038E-05)
number of electron 325.9999714 magnetization
augmentation part 9.1677351 magnetization
Broyden mixing:
rms(total) = 0.23609E-02 rms(broyden)= 0.23608E-02
rms(prec ) = 0.26504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
7.1088 2.8473 2.5053 2.0544 1.6298 1.0579 1.0579 0.9657 0.9657 0.8291
0.8291 0.5316 0.5316 0.9419 0.9419 0.7783 0.7783 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.05855121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52018667
PAW double counting = 34437.54725195 -33767.81600778
entropy T*S EENTRO = -0.02702859
eigenvalues EBANDS = -2587.66024948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29003642 eV
energy without entropy = -445.26300783 energy(sigma->0) = -445.28102689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.7093644E-04 (-0.1743196E-05)
number of electron 325.9999714 magnetization
augmentation part 9.1669308 magnetization
Broyden mixing:
rms(total) = 0.44103E-03 rms(broyden)= 0.40689E-03
rms(prec ) = 0.46142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
7.2052 2.8193 2.4318 1.9310 1.8483 1.0534 1.0534 0.5316 0.5316 0.9565
0.9565 0.8528 0.8528 0.8238 0.8238 0.8166 0.8166 0.7666 0.7666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38212.00114228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52112935
PAW double counting = 34438.26272997 -33768.53160663
entropy T*S EENTRO = -0.02662012
eigenvalues EBANDS = -2587.71895967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29010736 eV
energy without entropy = -445.26348724 energy(sigma->0) = -445.28123398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1291706E-04 (-0.3310424E-06)
number of electron 325.9999714 magnetization
augmentation part 9.1669230 magnetization
Broyden mixing:
rms(total) = 0.39068E-03 rms(broyden)= 0.38942E-03
rms(prec ) = 0.43906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
7.2765 2.9304 2.4416 2.4416 1.1784 1.1784 0.9801 0.9801 1.2223 1.0740
0.9621 0.9621 0.8276 0.8276 0.5316 0.5316 0.8196 0.8196 0.7956 0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38211.98805860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52105849
PAW double counting = 34438.17353813 -33768.44247134
entropy T*S EENTRO = -0.02662251
eigenvalues EBANDS = -2587.73192646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29012027 eV
energy without entropy = -445.26349776 energy(sigma->0) = -445.28124610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3216977E-04 (-0.1969265E-06)
number of electron 325.9999714 magnetization
augmentation part 9.1668239 magnetization
Broyden mixing:
rms(total) = 0.31436E-03 rms(broyden)= 0.31254E-03
rms(prec ) = 0.36673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
7.5031 2.9246 2.5674 2.5674 1.5512 1.5512 1.0208 1.0208 1.1846 1.0375
1.0375 0.5316 0.5316 0.8314 0.8314 0.9408 0.9408 0.7774 0.7774 0.7895
0.7895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38211.94204524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52058570
PAW double counting = 34438.03425693 -33768.30323289
entropy T*S EENTRO = -0.02655787
eigenvalues EBANDS = -2587.77752109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29015244 eV
energy without entropy = -445.26359457 energy(sigma->0) = -445.28129982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2997173E-04 (-0.3244632E-06)
number of electron 325.9999714 magnetization
augmentation part 9.1668330 magnetization
Broyden mixing:
rms(total) = 0.31112E-03 rms(broyden)= 0.31095E-03
rms(prec ) = 0.34057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
7.6488 3.3601 2.7437 2.3841 1.6210 1.6210 0.9965 0.9965 1.0990 1.0990
1.1246 0.9505 0.9505 0.8270 0.8270 0.5316 0.5316 0.8134 0.8134 0.7971
0.8049 0.8049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38211.89035934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52044346
PAW double counting = 34437.70324105 -33767.97250348
entropy T*S EENTRO = -0.02658114
eigenvalues EBANDS = -2587.82878499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29018241 eV
energy without entropy = -445.26360127 energy(sigma->0) = -445.28132203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9605828E-05 (-0.7247574E-07)
number of electron 325.9999714 magnetization
augmentation part 9.1668330 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23512.32248782
-Hartree energ DENC = -38211.86217442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52007173
PAW double counting = 34437.66197111 -33767.93121809
entropy T*S EENTRO = -0.02660697
eigenvalues EBANDS = -2587.85659741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29019202 eV
energy without entropy = -445.26358505 energy(sigma->0) = -445.28132303
--------------------------------------------------------------------------------------------------------
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 -89.7254 2 -89.7431 3 -89.7203 4 -89.7100 5 -89.8696
6 -89.8521 7 -89.5705 8 -90.0614 9 -89.5716 10 -90.0556
11 -90.6869 12 -89.6848 13 -89.7281 14 -89.7016 15 -89.7986
16 -89.8172 17 -89.8141 18 -89.6949 19 -90.0514 20 -89.7396
21 -90.0639 22 -89.7155 23 -89.7730 24 -89.7238 25 -89.7193
26 -89.9094 27 -89.8226 28 -89.5363 29 -90.0713 30 -89.5622
31 -90.0539 32 -89.6993 33 -89.7221 34 -89.6943 35 -89.7782
36 -89.7520 37 -89.9696 38 -89.7341 39 -90.0488 40 -89.7375
41 -90.0601 42 -90.6904 43 -76.1862 44 -76.6061 45 -76.8494
46 -76.8468 47 -76.5654 48 -76.3473 49 -76.8458 50 -76.8498
51 -76.4463 52 -76.6166 53 -76.8369 54 -76.8451 55 -76.6208
56 -76.6999 57 -76.8481 58 -76.8399 59 -39.8081 60 -40.1515
61 -40.1838 62 -39.8017 63 -40.2101 64 -40.1851 65 -40.1569
66 -40.3446 67 -39.7948 68 -40.1614 69 -40.1838 70 -39.8195
71 -40.1839 72 -40.1480 73 -37.8108 74 -69.4775 75 -80.8391
76 -80.0765 77 -80.7178 78 -80.3722 79 -78.0565 80 -80.7245
E-fermi : -0.7655 XC(G=0): -5.5321 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6944 2.00000
4 -24.3245 2.00000
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160 -1.3277 2.00052
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162 -0.8737 1.78359
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180 1.6959 -0.00000
181 1.8218 -0.00000
182 1.8281 -0.00000
183 2.1937 -0.00000
184 2.1975 -0.00000
185 2.2714 -0.00000
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188 2.3912 -0.00000
189 2.5104 -0.00000
190 2.5664 -0.00000
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197 2.9473 -0.00000
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200 3.2302 -0.00000
201 3.2981 -0.00000
202 3.3153 -0.00000
203 3.3330 -0.00000
204 3.3523 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2055 2.00000
2 -24.7909 2.00000
3 -24.6968 2.00000
4 -24.3225 2.00000
5 -23.8864 2.00000
6 -22.2527 2.00000
7 -21.4262 2.00000
8 -21.4241 2.00000
9 -21.3931 2.00000
10 -21.3913 2.00000
11 -21.2593 2.00000
12 -21.2365 2.00000
13 -20.7802 2.00000
14 -20.7350 2.00000
15 -20.7333 2.00000
16 -20.7312 2.00000
17 -20.6949 2.00000
18 -20.6913 2.00000
19 -20.5925 2.00000
20 -20.4418 2.00000
21 -20.4296 2.00000
22 -20.0613 2.00000
23 -15.6628 2.00000
24 -11.7014 2.00000
25 -11.6855 2.00000
26 -11.0931 2.00000
27 -11.0516 2.00000
28 -10.8595 2.00000
29 -10.8025 2.00000
30 -10.6956 2.00000
31 -10.6725 2.00000
32 -10.6279 2.00000
33 -10.4935 2.00000
34 -10.4192 2.00000
35 -10.3740 2.00000
36 -10.2197 2.00000
37 -10.1644 2.00000
38 -10.1442 2.00000
39 -10.1046 2.00000
40 -9.6613 2.00000
41 -9.5710 2.00000
42 -9.5472 2.00000
43 -9.4443 2.00000
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65 -7.1901 2.00000
66 -7.1194 2.00000
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69 -6.7174 2.00000
70 -6.7051 2.00000
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73 -6.3822 2.00000
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80 -5.8106 2.00000
81 -5.7749 2.00000
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85 -5.6102 2.00000
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88 -5.3605 2.00000
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93 -5.2303 2.00000
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95 -5.1403 2.00000
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99 -4.9524 2.00000
100 -4.8556 2.00000
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103 -4.7805 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6940 2.00000
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5 -23.8864 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 29653.65735-35368.22431 29226.82351 110.43555 37.46463 93.45387
Hartree 34036.27534-28998.40436 33173.90561 39.14448 45.69869 73.03945
E(xc) -1327.83912 -1329.17855 -1327.01772 0.30913 -0.01349 0.03732
Local -67944.88698 60094.30243-66622.99944 -148.03899 -89.13942 -170.46728
n-local 897.09805 904.45704 909.13937 -0.91750 -0.77375 1.00826
augment -23.67522 -19.95050 -24.45930 -0.39968 0.19796 0.99235
Kinetic 4561.35198 4548.58980 4501.09153 -2.12102 4.97486 0.22257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4619323 -23.8517917 -18.9597799 -1.5880295 -1.5905140 -1.7134541
in kB -2.6371518 -18.1692739 -14.4427487 -1.2096929 -1.2115855 -1.3052360
external PRESSURE = -11.7497248 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.826E+00 0.466E+01 -.264E-04 0.166E-03 0.132E-04
0.724E+01 -.567E+02 -.940E+01 -.719E+01 0.511E+02 0.932E+01 -.200E-01 0.646E+01 0.120E+00 0.294E-04 -.567E-03 -.868E-04
0.624E+02 -.561E+03 -.109E+03 -.703E+02 0.575E+03 0.112E+03 0.753E+01 -.139E+02 -.329E+01 0.313E-03 0.233E-03 -.712E-03
-.223E+03 -.795E+03 -.690E+02 0.266E+03 0.812E+03 0.595E+02 -.431E+02 -.172E+02 0.947E+01 -.510E-03 -.132E-03 -.756E-03
0.887E+02 -.805E+03 0.353E+03 -.984E+02 0.818E+03 -.395E+03 0.975E+01 -.135E+02 0.422E+02 0.551E-03 -.144E-03 0.469E-03
0.419E+02 -.800E+03 -.330E+03 -.537E+02 0.817E+03 0.373E+03 0.118E+02 -.177E+02 -.434E+02 -.497E-03 -.284E-03 -.139E-02
0.206E+03 -.741E+03 -.115E+02 -.240E+03 0.749E+03 0.246E+02 0.337E+02 -.828E+01 -.133E+02 0.474E-03 0.886E-04 0.451E-03
0.216E+02 -.820E+03 -.378E+02 -.218E+02 0.865E+03 0.389E+02 0.187E+00 -.463E+02 -.108E+01 0.264E-04 -.240E-02 -.362E-03
-.239E+03 -.795E+03 0.257E+03 0.266E+03 0.807E+03 -.268E+03 -.263E+02 -.119E+02 0.962E+01 -.114E-02 -.658E-04 0.215E-02
-----------------------------------------------------------------------------------------------
-.573E+02 0.518E+02 0.334E+02 -.568E-13 0.387E-11 0.114E-12 0.573E+02 -.518E+02 -.333E+02 0.243E-03 0.637E-02 -.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50636 7.78777 0.68507 0.012492 -0.006404 -0.048665
6.51273 9.75478 4.81856 -0.022182 0.008363 0.029663
0.75931 7.78346 2.08804 0.009040 -0.002511 0.056638
0.76079 9.71186 3.44273 0.016115 0.007624 0.020583
6.56504 13.70470 4.73257 0.059579 -0.017604 0.164712
0.80725 13.63825 3.34855 -0.150317 -0.094776 -0.185501
6.52124 11.61647 0.71348 0.020507 0.037490 -0.066799
6.47768 5.81518 4.79018 0.010352 0.009264 0.041531
0.77215 11.62339 2.10298 -0.022283 0.031897 0.045352
0.72948 5.79641 3.40275 0.007432 0.005994 -0.024992
2.62188 16.76314 5.58953 0.118166 -0.359462 0.100181
6.50869 7.79815 6.12394 0.002991 -0.011604 -0.056809
6.51119 9.72535 10.17661 0.040278 0.034685 0.029505
0.76196 7.82302 7.51879 0.007073 0.021439 0.077162
0.76766 9.81300 8.80679 0.005116 0.005145 -0.092396
6.50791 13.61006 10.28167 0.110990 0.070509 0.136509
0.78203 13.75229 8.95287 0.140847 0.214778 -0.144304
6.52179 11.74705 6.10045 -0.009288 0.060646 -0.095319
6.47778 5.79677 10.21434 0.008703 0.005695 0.029879
0.76713 11.82282 7.50626 0.015442 0.019739 0.075627
0.73215 5.82211 8.83398 0.008545 0.035609 -0.056242
2.67457 7.78948 0.68441 -0.000965 -0.029392 -0.057929
2.67364 9.78800 4.82177 0.029755 -0.021492 0.037580
4.59016 7.78892 2.08652 -0.009418 0.026240 0.079834
4.59485 9.71655 3.44876 -0.008512 0.027271 0.009480
2.74440 13.69813 4.66357 0.058823 0.929635 0.711229
4.65714 13.64200 3.34120 0.156013 -0.007766 -0.128749
2.69112 11.60992 0.73396 0.030308 0.012815 -0.030452
2.64629 5.81416 4.78744 -0.002741 0.042584 0.054356
4.61412 11.63007 2.10538 0.066813 0.002294 -0.011981
4.56254 5.80379 3.40372 -0.002195 0.004129 -0.032584
2.67447 7.80913 6.11826 -0.005681 0.017926 -0.082544
2.68218 9.73125 10.18367 -0.030241 -0.027617 0.034158
4.58980 7.80661 7.51535 -0.006654 0.000065 0.050966
4.59345 9.78076 8.80865 -0.000566 0.020444 -0.097502
2.67314 13.58788 10.31081 0.089878 -0.062389 0.197318
4.57907 13.65693 8.94808 0.017615 -0.039811 -0.151745
2.68183 11.80555 6.09414 -0.034394 -0.224137 0.015748
2.64825 5.79582 10.21542 -0.006096 0.014218 0.034553
4.59784 11.76499 7.49242 0.006201 0.003148 0.122854
4.56230 5.81324 8.83091 -0.001546 0.005446 -0.043773
4.58186 16.68842 8.08163 -0.082007 0.551791 -0.038241
2.87588 15.10156 5.57922 -0.306326 0.065386 -0.453638
0.85286 14.93142 2.28146 0.017255 0.052512 -0.019062
2.56379 4.51267 5.86003 0.001449 0.029293 -0.002563
0.64532 4.48648 2.34123 -0.001254 0.005246 0.002469
2.79426 14.90743 0.50686 0.036521 0.006911 0.023282
1.09656 15.28259 8.35882 -0.156087 -0.751505 0.175165
2.56191 4.49031 0.44416 -0.003626 -0.003481 0.000375
0.64741 4.53896 7.74030 -0.001570 0.005725 0.007977
6.60772 14.99660 5.77768 -0.150658 -0.333239 0.044033
4.70885 14.96618 2.30697 0.029948 -0.048937 0.011421
6.39313 4.51473 5.86303 -0.000287 -0.000852 -0.002989
4.47917 4.49613 2.33982 -0.002383 -0.005596 0.003072
6.59767 14.93459 0.48273 -0.004100 -0.016262 -0.046033
4.59003 15.06641 8.08470 -0.033910 0.063824 -0.025506
6.39450 4.49100 0.44257 -0.005942 -0.007301 0.002328
4.47860 4.52472 7.74390 0.004693 -0.000111 0.004609
0.08850 15.02438 1.62712 -0.021507 -0.017565 0.008349
7.15283 4.43500 6.51644 0.001502 -0.003142 -0.000870
1.40312 4.39936 1.68823 0.002867 -0.002217 0.000706
2.02328 15.04120 1.14143 -0.047183 0.021577 0.030835
0.45903 15.70411 7.75863 -0.104155 0.302494 -0.184156
7.15214 4.40222 1.09545 0.004616 -0.002793 0.000290
1.40937 4.44746 7.09097 0.001718 0.004774 0.003967
7.19825 15.75311 5.61522 0.174117 0.340755 -0.092108
3.93543 15.04468 1.66186 -0.020010 0.038632 -0.042932
3.32329 4.42560 6.51250 0.000293 0.007279 -0.003209
5.23714 4.40818 1.68732 0.004517 -0.005891 -0.003926
5.83626 15.05324 1.13449 -0.029537 0.003914 0.025728
3.31972 4.40427 1.09710 0.006528 -0.004859 0.003111
5.23932 4.43940 7.09200 0.000818 -0.003177 0.003998
3.31945 19.08015 7.15497 0.035197 0.863755 0.037252
3.42891 17.45443 7.02343 -0.413136 -0.385796 0.229179
6.06541 17.19947 7.76377 -0.193539 -0.136049 0.002974
2.26486 17.21745 4.06940 0.056897 -0.067457 0.452533
4.20345 17.22755 9.53475 0.025331 -0.133091 0.053762
1.05575 16.91690 6.15237 0.292004 -0.144116 -0.268560
3.31275 20.07401 7.17741 -0.042404 -0.714713 0.006550
4.29899 17.42491 5.35020 0.187360 -0.345850 -0.697305
-----------------------------------------------------------------------------------
total drift: 0.044999 0.013321 0.051720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2901920195 eV
energy without entropy= -445.2635850536 energy(sigma->0) = -445.28132303
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.921 0.160 1.786
6 0.709 0.928 0.154 1.792
7 0.726 0.937 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.592 0.873 0.447 1.911
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.056 1.704
15 0.724 0.915 0.059 1.698
16 0.711 0.927 0.151 1.789
17 0.707 0.918 0.157 1.782
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.909 0.054 1.690
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.724 0.918 0.059 1.702
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.914 0.158 1.777
27 0.711 0.929 0.153 1.794
28 0.726 0.944 0.060 1.730
29 0.706 0.913 0.147 1.767
30 0.726 0.939 0.059 1.724
31 0.706 0.917 0.148 1.772
32 0.725 0.922 0.056 1.704
33 0.723 0.932 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.710 0.937 0.154 1.801
37 0.705 0.920 0.165 1.791
38 0.725 0.919 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.627 0.948 0.481 2.055
43 1.238 2.941 0.005 4.183
44 1.247 2.937 0.009 4.193
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.194
48 1.251 2.926 0.010 4.188
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.943 0.010 4.198
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.975 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.155
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.006 0.000 0.135
74 1.037 1.983 0.008 3.028
75 1.474 3.747 0.006 5.227
76 1.474 3.744 0.005 5.224
77 1.475 3.746 0.006 5.227
78 1.471 3.747 0.004 5.223
79 1.471 3.736 0.006 5.214
80 1.492 3.656 0.004 5.152
--------------------------------------------------
tot 61.84 110.20 4.95 176.99
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 752.186
User time (sec): 750.498
System time (sec): 1.688
Elapsed time (sec): 752.291
Maximum memory used (kb): 1579172.
Average memory used (kb): N/A
Minor page faults: 170585
Major page faults: 0
Voluntary context switches: 7991