iterations/neb0_image07_iter61_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 21:50:40
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 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37
6 0.104 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38
7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 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 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.38 8 2.39
13 0.851 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.38 21 2.39
15 0.100 0.388 0.811- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.105 0.543 0.828- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 38 2.38 18 2.38 15 2.38 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 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.387 0.445- 32 2.36 4 2.36 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 0.599 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.64 27 2.37 6 2.38 38 2.40
27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.352 0.458 0.068- 36 2.33 33 2.34 30 2.36 9 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 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 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.352 0.536 0.954- 47 1.68 28 2.33 17 2.34 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 40 2.37 20 2.38 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.596 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.71
43 0.368 0.596 0.515- 26 1.64 11 1.67
44 0.111 0.590 0.211- 59 1.01 6 1.68
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 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.144 0.601 0.764- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 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 0.106- 47 1.01
63 0.053 0.620 0.721- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.936 0.623 0.515- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 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 0.432 0.755 0.661- 79 0.97
74 0.443 0.687 0.649- 42 1.71 11 1.74
75 0.791 0.679 0.715- 42 1.60
76 0.302 0.681 0.378- 11 1.61
77 0.545 0.681 0.879- 42 1.60
78 0.139 0.667 0.564- 11 1.67
79 0.429 0.794 0.665- 73 0.97
80 0.571 0.686 0.489- 11 1.86
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)
0.849244280 0.307532860 0.063076490
0.849646420 0.385244960 0.444915290
0.099326980 0.307396740 0.193166040
0.099684460 0.383598450 0.318362660
0.857950870 0.540735470 0.438183310
0.104420900 0.538192630 0.307444460
0.852289890 0.459014450 0.064800770
0.845395440 0.229661460 0.442268190
0.100618320 0.458971390 0.194409480
0.095294320 0.228920430 0.313982760
0.345397040 0.661871190 0.517226470
0.849446300 0.307902190 0.564851570
0.850538770 0.384123720 0.938924840
0.099695250 0.309069220 0.694161610
0.100230820 0.387637470 0.811471210
0.850363630 0.537931800 0.948847530
0.104566010 0.542505710 0.827652740
0.851014380 0.463885710 0.563007580
0.845438080 0.228893140 0.942666990
0.100086690 0.466859220 0.693695290
0.095678600 0.230075740 0.814759950
0.349022400 0.307416560 0.062933990
0.349264950 0.386500730 0.445257860
0.598857620 0.307725130 0.193263260
0.599453590 0.384005290 0.318538160
0.357883880 0.541706140 0.433525360
0.609822840 0.538286310 0.307148200
0.351689840 0.458100910 0.068079420
0.345294800 0.229886050 0.442105270
0.603670530 0.459071290 0.193372930
0.595340930 0.229153030 0.313991630
0.348919610 0.308556890 0.563897350
0.349437570 0.384017480 0.939564530
0.598753730 0.308241930 0.693541130
0.599524820 0.386229700 0.812347950
0.351584620 0.536162820 0.953520030
0.598103430 0.539655510 0.824456040
0.349259550 0.465129900 0.563185710
0.345495890 0.228851130 0.942813550
0.599724960 0.464485290 0.692219550
0.595317940 0.229564870 0.814617880
0.595992560 0.659924100 0.744602740
0.368325740 0.596487820 0.514542820
0.110651750 0.589872660 0.210845830
0.334604020 0.178448510 0.540835260
0.084298160 0.177180130 0.216099580
0.365126280 0.588628960 0.047829800
0.144310720 0.601082360 0.764332800
0.334334060 0.177251850 0.041021840
0.084560320 0.179234310 0.714357150
0.863168790 0.591796290 0.533298800
0.615118310 0.590742360 0.212475280
0.834352540 0.178234380 0.541014110
0.584550830 0.177465370 0.215935180
0.860482810 0.590030950 0.044673590
0.596916350 0.595252250 0.745298140
0.834443930 0.177263060 0.040842950
0.584587710 0.178595230 0.714618630
0.010820830 0.593053740 0.150227330
0.933451230 0.175102770 0.601323020
0.183144860 0.173714040 0.155799670
0.263558290 0.594094810 0.105636400
0.052658430 0.619623800 0.720748370
0.933364270 0.173810200 0.101079340
0.183929920 0.175655690 0.654386010
0.936088990 0.622646060 0.515246400
0.513451310 0.594092320 0.153060140
0.433753480 0.174864040 0.600927210
0.683449420 0.174026320 0.155655550
0.760777660 0.594389980 0.105047240
0.433270820 0.173871260 0.101269990
0.683814050 0.175254410 0.654424500
0.431774860 0.755476250 0.661005720
0.442708620 0.687405340 0.649374000
0.790904530 0.678918410 0.714555490
0.302295780 0.680894620 0.378388870
0.545237250 0.680546880 0.879138170
0.138599640 0.666968410 0.564102040
0.429442630 0.793931650 0.664836370
0.570969970 0.685831830 0.489139930
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)
0.84924428 0.30753286 0.06307649
0.84964642 0.38524496 0.44491529
0.09932698 0.30739674 0.19316604
0.09968446 0.38359845 0.31836266
0.85795087 0.54073547 0.43818331
0.10442090 0.53819263 0.30744446
0.85228989 0.45901445 0.06480077
0.84539544 0.22966146 0.44226819
0.10061832 0.45897139 0.19440948
0.09529432 0.22892043 0.31398276
0.34539704 0.66187119 0.51722647
0.84944630 0.30790219 0.56485157
0.85053877 0.38412372 0.93892484
0.09969525 0.30906922 0.69416161
0.10023082 0.38763747 0.81147121
0.85036363 0.53793180 0.94884753
0.10456601 0.54250571 0.82765274
0.85101438 0.46388571 0.56300758
0.84543808 0.22889314 0.94266699
0.10008669 0.46685922 0.69369529
0.09567860 0.23007574 0.81475995
0.34902240 0.30741656 0.06293399
0.34926495 0.38650073 0.44525786
0.59885762 0.30772513 0.19326326
0.59945359 0.38400529 0.31853816
0.35788388 0.54170614 0.43352536
0.60982284 0.53828631 0.30714820
0.35168984 0.45810091 0.06807942
0.34529480 0.22988605 0.44210527
0.60367053 0.45907129 0.19337293
0.59534093 0.22915303 0.31399163
0.34891961 0.30855689 0.56389735
0.34943757 0.38401748 0.93956453
0.59875373 0.30824193 0.69354113
0.59952482 0.38622970 0.81234795
0.35158462 0.53616282 0.95352003
0.59810343 0.53965551 0.82445604
0.34925955 0.46512990 0.56318571
0.34549589 0.22885113 0.94281355
0.59972496 0.46448529 0.69221955
0.59531794 0.22956487 0.81461788
0.59599256 0.65992410 0.74460274
0.36832574 0.59648782 0.51454282
0.11065175 0.58987266 0.21084583
0.33460402 0.17844851 0.54083526
0.08429816 0.17718013 0.21609958
0.36512628 0.58862896 0.04782980
0.14431072 0.60108236 0.76433280
0.33433406 0.17725185 0.04102184
0.08456032 0.17923431 0.71435715
0.86316879 0.59179629 0.53329880
0.61511831 0.59074236 0.21247528
0.83435254 0.17823438 0.54101411
0.58455083 0.17746537 0.21593518
0.86048281 0.59003095 0.04467359
0.59691635 0.59525225 0.74529814
0.83444393 0.17726306 0.04084295
0.58458771 0.17859523 0.71461863
0.01082083 0.59305374 0.15022733
0.93345123 0.17510277 0.60132302
0.18314486 0.17371404 0.15579967
0.26355829 0.59409481 0.10563640
0.05265843 0.61962380 0.72074837
0.93336427 0.17381020 0.10107934
0.18392992 0.17565569 0.65438601
0.93608899 0.62264606 0.51524640
0.51345131 0.59409232 0.15306014
0.43375348 0.17486404 0.60092721
0.68344942 0.17402632 0.15565555
0.76077766 0.59438998 0.10504724
0.43327082 0.17387126 0.10126999
0.68381405 0.17525441 0.65442450
0.43177486 0.75547625 0.66100572
0.44270862 0.68740534 0.64937400
0.79090453 0.67891841 0.71455549
0.30229578 0.68089462 0.37838887
0.54523725 0.68054688 0.87913817
0.13859964 0.66696841 0.56410204
0.42944263 0.79393165 0.66483637
0.57096997 0.68583183 0.48913993
position of ions in cartesian coordinates (Angst):
6.50784384 7.78863872 0.68357632
6.51092548 9.75679091 4.82166268
0.76115258 7.78519132 2.09339060
0.76389199 9.71509106 3.45017892
6.57456331 13.69477466 4.74870646
0.80018780 13.63037419 3.33185555
6.53118266 11.62509176 0.70226279
6.47834980 5.81645207 4.79297536
0.77104825 11.62400122 2.10686608
0.73024990 5.79768459 3.40271281
2.64681206 16.76268213 5.60531773
6.50939194 7.79799244 6.12144333
6.51776365 9.72839416 10.17537261
0.76397467 7.82754888 7.52280985
0.76807880 9.81738409 8.79412449
6.51642153 13.62376835 10.28290738
0.80129979 13.73960811 8.96948793
6.52140830 11.74846227 6.10145953
6.47867655 5.79699344 10.21592726
0.76697431 11.82376998 7.51775622
0.73319468 5.82694421 8.82976542
2.67459355 7.78569328 0.68203201
2.67645224 9.78859479 4.82537520
4.58910583 7.79350819 2.09444420
4.59367281 9.72539478 3.45208086
2.74249996 13.71935804 4.69822704
4.67313341 13.63274674 3.32864490
2.69503441 11.60195527 0.73779438
2.64602858 5.82214008 4.79120976
4.62598764 11.62653130 2.09563272
4.56215708 5.80357547 3.40280893
2.67380586 7.81457351 6.11110220
2.67777504 9.72570350 10.18230510
4.58830971 7.80659677 7.51608555
4.59421865 9.78173063 8.80362594
2.69422810 13.57896681 10.33354448
4.58332639 13.66742338 8.93484446
2.67641086 11.77997287 6.10338997
2.64756955 5.79592949 10.21751557
4.59575234 11.76364735 7.50176324
4.56198091 5.81400581 8.82822577
4.56715059 16.71336974 8.06945349
2.82251698 15.10676983 5.57623432
0.84793543 14.93923296 2.28499108
2.56410407 4.51942265 5.86117233
0.64598523 4.48729941 2.34192733
2.79799920 14.90773477 0.51834398
1.10586748 15.22313207 8.28327328
2.56203534 4.48911580 0.44456435
0.64799419 4.53932398 7.74167417
6.61454875 14.98795120 5.77949775
4.71371312 14.96125916 2.30264985
6.39372695 4.51399955 5.86311057
4.47947147 4.49452345 2.34014569
6.59396582 14.94324185 0.48413931
4.57422968 15.07547753 8.07698972
6.39442728 4.48939971 0.44262567
4.47975408 4.52313851 7.74450789
0.08292110 15.01979763 1.62805263
7.15313012 4.43468777 6.51669391
1.40345738 4.39951652 1.68844153
2.01967353 15.04616398 1.14480913
0.40352681 15.69271628 7.81093748
7.15246374 4.40195189 1.09542309
1.40947337 4.44869114 7.09175133
7.17334354 15.76925864 5.58385920
3.93462873 15.04610091 1.65875253
3.32389629 4.42864165 6.51240442
5.23734125 4.40742539 1.68687967
5.82991529 15.05363951 1.13842425
3.32019762 4.40349831 1.09748921
5.24013545 4.43852824 7.09216846
3.30873393 19.13334260 7.16349085
3.39252043 17.40936512 7.03743488
6.06078050 17.19442344 7.74382363
2.31652279 17.24447333 4.10069857
4.17820757 17.23566639 9.52744892
1.06210290 16.89177535 6.11332047
3.29086182 20.10727175 7.20500460
4.37539998 17.36951409 5.30093660
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2357
Maximum index for augmentation-charges 4208 (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) : 0.2100253E+04 (-0.1160162E+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 = 23559.84204044
-Hartree energ DENC = -37738.43258184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94445594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01655438
eigenvalues EBANDS = -531.20462693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.25319489 eV
energy without entropy = 2100.23664051 energy(sigma->0) = 2100.24767676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239969E+04 (-0.2151073E+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 = 23559.84204044
-Hartree energ DENC = -37738.43258184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94445594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03191450
eigenvalues EBANDS = -2771.12532000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.71596705 eV
energy without entropy = -139.68405256 energy(sigma->0) = -139.70532889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3253165E+03 (-0.3210187E+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 = 23559.84204044
-Hartree energ DENC = -37738.43258184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94445594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02598005
eigenvalues EBANDS = -3096.44777902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.03249163 eV
energy without entropy = -465.00651158 energy(sigma->0) = -465.02383162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1280240E+02 (-0.1275559E+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 = 23559.84204044
-Hartree energ DENC = -37738.43258184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94445594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02516264
eigenvalues EBANDS = -3109.25099692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.83489212 eV
energy without entropy = -477.80972949 energy(sigma->0) = -477.82650458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4697094E+00 (-0.4694584E+00)
number of electron 326.0000111 magnetization
augmentation part 12.2164740 magnetization
Broyden mixing:
rms(total) = 0.42754E+01 rms(broyden)= 0.42720E+01
rms(prec ) = 0.44702E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -37738.43258184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94445594
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02521180
eigenvalues EBANDS = -3109.72065716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.30460152 eV
energy without entropy = -478.27938972 energy(sigma->0) = -478.29619758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2987400E+02 (-0.1469606E+02)
number of electron 326.0000114 magnetization
augmentation part 9.3772146 magnetization
Broyden mixing:
rms(total) = 0.27031E+01 rms(broyden)= 0.27009E+01
rms(prec ) = 0.27566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38147.18479971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36850206
PAW double counting = 19873.63300934 -19204.70628478
entropy T*S EENTRO = 0.04777766
eigenvalues EBANDS = -2691.31271880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.43059960 eV
energy without entropy = -448.47837725 energy(sigma->0) = -448.44652548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2403540E+01 (-0.2466701E+01)
number of electron 326.0000117 magnetization
augmentation part 9.0081368 magnetization
Broyden mixing:
rms(total) = 0.12486E+01 rms(broyden)= 0.12476E+01
rms(prec ) = 0.12882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
0.9290 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38191.65944209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23942310
PAW double counting = 26779.69353338 -26110.66876169
entropy T*S EENTRO = -0.06858039
eigenvalues EBANDS = -2648.28714658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02705963 eV
energy without entropy = -445.95847924 energy(sigma->0) = -446.00419950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7626501E+00 (-0.1584343E+01)
number of electron 326.0000115 magnetization
augmentation part 9.0003441 magnetization
Broyden mixing:
rms(total) = 0.85091E+00 rms(broyden)= 0.84907E+00
rms(prec ) = 0.91184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
1.3345 1.2700 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38198.14217788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.61241080
PAW double counting = 30827.25355619 -30157.77571701
entropy T*S EENTRO = 0.00366011
eigenvalues EBANDS = -2645.46535656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.78970970 eV
energy without entropy = -446.79336981 energy(sigma->0) = -446.79092973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1287469E+01 (-0.2192096E+00)
number of electron 326.0000114 magnetization
augmentation part 9.3287984 magnetization
Broyden mixing:
rms(total) = 0.40384E+00 rms(broyden)= 0.40105E+00
rms(prec ) = 0.45068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.3046 0.9728 0.9728 0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38215.19389138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.02172168
PAW double counting = 32733.99342424 -32064.31639887
entropy T*S EENTRO = -0.06821322
eigenvalues EBANDS = -2628.66279805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50224095 eV
energy without entropy = -445.43402772 energy(sigma->0) = -445.47950321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1965758E+00 (-0.3055150E+00)
number of electron 326.0000112 magnetization
augmentation part 9.0842440 magnetization
Broyden mixing:
rms(total) = 0.44642E+00 rms(broyden)= 0.44301E+00
rms(prec ) = 0.50835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
2.3503 1.0660 1.0660 0.7961 0.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38250.02981790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08664067
PAW double counting = 34895.30741491 -34225.81604579
entropy T*S EENTRO = 0.02063500
eigenvalues EBANDS = -2596.99155827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69881673 eV
energy without entropy = -445.71945173 energy(sigma->0) = -445.70569507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2674592E+00 (-0.2118740E+00)
number of electron 326.0000115 magnetization
augmentation part 9.2281804 magnetization
Broyden mixing:
rms(total) = 0.19480E+00 rms(broyden)= 0.19014E+00
rms(prec ) = 0.21276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.3903 1.1396 0.9960 0.9960 0.5615 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38255.98897296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37475230
PAW double counting = 34909.90301856 -34240.35117975
entropy T*S EENTRO = -0.06688248
eigenvalues EBANDS = -2591.02600784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43135752 eV
energy without entropy = -445.36447504 energy(sigma->0) = -445.40906336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9278246E-02 (-0.1625613E-01)
number of electron 326.0000114 magnetization
augmentation part 9.1508363 magnetization
Broyden mixing:
rms(total) = 0.10514E+00 rms(broyden)= 0.10399E+00
rms(prec ) = 0.11522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.3742 1.4818 0.7866 0.7866 0.8652 0.7257 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38256.77580461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53910900
PAW double counting = 34898.28851784 -34228.73556162
entropy T*S EENTRO = -0.03019718
eigenvalues EBANDS = -2590.45061385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44063577 eV
energy without entropy = -445.41043859 energy(sigma->0) = -445.43057004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6334458E-02 (-0.4107076E-02)
number of electron 326.0000115 magnetization
augmentation part 9.2167883 magnetization
Broyden mixing:
rms(total) = 0.13607E+00 rms(broyden)= 0.13521E+00
rms(prec ) = 0.15275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
2.6104 2.6104 0.9253 0.9253 0.8320 0.8320 0.5176 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38257.33439846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53332024
PAW double counting = 34789.96107255 -34120.36121096
entropy T*S EENTRO = -0.06281572
eigenvalues EBANDS = -2589.90685252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44697023 eV
energy without entropy = -445.38415450 energy(sigma->0) = -445.42603165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4042965E-02 (-0.3810613E-02)
number of electron 326.0000114 magnetization
augmentation part 9.1692397 magnetization
Broyden mixing:
rms(total) = 0.54414E-01 rms(broyden)= 0.53000E-01
rms(prec ) = 0.59184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.5630 2.5630 0.9002 0.9002 0.9073 0.9073 0.7382 0.4811 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.15728901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61769683
PAW double counting = 34589.90907087 -33920.27509975
entropy T*S EENTRO = -0.03765788
eigenvalues EBANDS = -2589.22356297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44292726 eV
energy without entropy = -445.40526938 energy(sigma->0) = -445.43037463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9973135E-03 (-0.6383652E-03)
number of electron 326.0000114 magnetization
augmentation part 9.1924170 magnetization
Broyden mixing:
rms(total) = 0.17034E-01 rms(broyden)= 0.16742E-01
rms(prec ) = 0.20267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.7843 2.5738 1.0436 1.0436 0.9887 0.9887 0.7877 0.7877 0.4791 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.63357669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64607329
PAW double counting = 34594.20257312 -33924.55705648
entropy T*S EENTRO = -0.04832602
eigenvalues EBANDS = -2588.77752646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44392457 eV
energy without entropy = -445.39559855 energy(sigma->0) = -445.42781590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3062943E-02 (-0.6188974E-03)
number of electron 326.0000114 magnetization
augmentation part 9.2009166 magnetization
Broyden mixing:
rms(total) = 0.47707E-01 rms(broyden)= 0.47577E-01
rms(prec ) = 0.54898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
2.7740 2.4111 1.3883 0.9525 0.9525 0.9923 0.9923 0.7941 0.7941 0.4865
0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38259.53315494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70112212
PAW double counting = 34593.91794979 -33924.27481153
entropy T*S EENTRO = -0.05371512
eigenvalues EBANDS = -2587.92829249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44698752 eV
energy without entropy = -445.39327240 energy(sigma->0) = -445.42908248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.1635429E-03 (-0.2363569E-03)
number of electron 326.0000114 magnetization
augmentation part 9.1783291 magnetization
Broyden mixing:
rms(total) = 0.21870E-01 rms(broyden)= 0.21183E-01
rms(prec ) = 0.24481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
2.8069 2.5686 1.3509 1.0028 1.0028 1.1286 1.1286 0.7588 0.7588 0.6620
0.4916 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38259.43148022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71353633
PAW double counting = 34604.77466849 -33935.14171508
entropy T*S EENTRO = -0.04243328
eigenvalues EBANDS = -2588.04331487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44682397 eV
energy without entropy = -445.40439069 energy(sigma->0) = -445.43267955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1601819E-02 (-0.9200866E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1830422 magnetization
Broyden mixing:
rms(total) = 0.11201E-01 rms(broyden)= 0.11200E-01
rms(prec ) = 0.12940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
2.8972 2.2953 1.9267 1.1043 1.1043 0.8874 0.8874 0.9475 0.9475 0.7846
0.7846 0.4888 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38259.14960859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70197949
PAW double counting = 34585.98783023 -33916.35008815
entropy T*S EENTRO = -0.04448779
eigenvalues EBANDS = -2588.31796564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44842579 eV
energy without entropy = -445.40393800 energy(sigma->0) = -445.43359653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1293800E-02 (-0.3317871E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1842060 magnetization
Broyden mixing:
rms(total) = 0.84652E-02 rms(broyden)= 0.84646E-02
rms(prec ) = 0.99894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
3.2935 2.4702 1.9135 1.5038 0.9073 0.9073 0.9899 0.9899 0.8089 0.8089
0.7857 0.7857 0.4895 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38259.15674057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71104760
PAW double counting = 34588.82313936 -33919.18449002
entropy T*S EENTRO = -0.04466520
eigenvalues EBANDS = -2588.32192540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44971959 eV
energy without entropy = -445.40505439 energy(sigma->0) = -445.43483119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1959967E-02 (-0.5521944E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1911834 magnetization
Broyden mixing:
rms(total) = 0.14444E-01 rms(broyden)= 0.14313E-01
rms(prec ) = 0.16508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
3.2321 2.4744 2.4744 1.2132 1.2132 1.0224 1.0224 0.8774 0.8774 0.9466
0.8139 0.8139 0.3259 0.4897 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38259.00197375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70993712
PAW double counting = 34579.10684954 -33909.46467474
entropy T*S EENTRO = -0.04830088
eigenvalues EBANDS = -2588.47743150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45167956 eV
energy without entropy = -445.40337868 energy(sigma->0) = -445.43557927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8617502E-03 (-0.1826425E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1895684 magnetization
Broyden mixing:
rms(total) = 0.87753E-02 rms(broyden)= 0.87733E-02
rms(prec ) = 0.10007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
4.7536 2.4713 2.4713 2.4433 0.9261 0.9261 1.0714 1.0714 0.3259 0.4896
0.8157 0.8157 0.9602 0.9602 0.8309 0.6884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.88766330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71132094
PAW double counting = 34585.42052427 -33915.78077186
entropy T*S EENTRO = -0.04731026
eigenvalues EBANDS = -2588.59255574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45254131 eV
energy without entropy = -445.40523105 energy(sigma->0) = -445.43677122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5662789E-03 (-0.2247280E-04)
number of electron 326.0000114 magnetization
augmentation part 9.1873767 magnetization
Broyden mixing:
rms(total) = 0.26626E-02 rms(broyden)= 0.25958E-02
rms(prec ) = 0.29796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
5.7275 2.6584 2.4644 1.5998 1.3243 1.2828 0.9229 0.9229 1.0433 1.0433
0.8293 0.8293 0.8293 0.8293 0.3259 0.4897 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.75060718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71284228
PAW double counting = 34583.64409133 -33914.00562379
entropy T*S EENTRO = -0.04625277
eigenvalues EBANDS = -2588.73147211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45310759 eV
energy without entropy = -445.40685482 energy(sigma->0) = -445.43769000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1247135E-03 (-0.3305232E-05)
number of electron 326.0000114 magnetization
augmentation part 9.1870089 magnetization
Broyden mixing:
rms(total) = 0.98904E-03 rms(broyden)= 0.94681E-03
rms(prec ) = 0.10440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
5.7559 2.7796 2.4358 1.6365 1.6365 1.1495 1.1495 0.9347 0.9347 1.0517
0.3259 0.8360 0.8360 0.8330 0.8330 0.4897 0.6853 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.69995590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71348602
PAW double counting = 34587.65290893 -33918.01437706
entropy T*S EENTRO = -0.04590406
eigenvalues EBANDS = -2588.78330488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45323230 eV
energy without entropy = -445.40732824 energy(sigma->0) = -445.43793095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.6596584E-04 (-0.2034238E-05)
number of electron 326.0000114 magnetization
augmentation part 9.1862730 magnetization
Broyden mixing:
rms(total) = 0.13520E-02 rms(broyden)= 0.13388E-02
rms(prec ) = 0.15329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
6.4094 2.9493 2.5176 1.6327 1.2850 1.2850 1.0517 1.0517 0.9249 0.9249
1.0351 1.0351 0.8250 0.8250 0.3259 0.7865 0.7865 0.4897 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.66182394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71437632
PAW double counting = 34589.70123445 -33920.06279681
entropy T*S EENTRO = -0.04564439
eigenvalues EBANDS = -2588.82255854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45329827 eV
energy without entropy = -445.40765387 energy(sigma->0) = -445.43808347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5307561E-04 (-0.5661024E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1870646 magnetization
Broyden mixing:
rms(total) = 0.15841E-02 rms(broyden)= 0.15699E-02
rms(prec ) = 0.18004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
7.1324 2.9816 2.4498 1.7522 1.7522 1.3016 1.3016 0.9322 0.9322 1.0234
1.0234 1.0639 0.3259 0.8385 0.8385 0.8696 0.8696 0.4897 0.7635 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.60957952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71322132
PAW double counting = 34590.54380447 -33920.90523352
entropy T*S EENTRO = -0.04613665
eigenvalues EBANDS = -2588.87334209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45335134 eV
energy without entropy = -445.40721469 energy(sigma->0) = -445.43797246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5082374E-04 (-0.6547368E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1867666 magnetization
Broyden mixing:
rms(total) = 0.68004E-03 rms(broyden)= 0.67794E-03
rms(prec ) = 0.76695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
7.4321 3.2061 2.4338 2.3084 1.4080 1.4080 1.1309 1.1309 0.9550 0.9550
0.9692 0.9692 1.0994 0.3259 0.8217 0.8217 0.4897 0.8083 0.8083 0.7399
0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.53156633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71217619
PAW double counting = 34589.89456548 -33920.25606724
entropy T*S EENTRO = -0.04596504
eigenvalues EBANDS = -2588.95045987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45340217 eV
energy without entropy = -445.40743713 energy(sigma->0) = -445.43808049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2294114E-04 (-0.2230697E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1864024 magnetization
Broyden mixing:
rms(total) = 0.49348E-03 rms(broyden)= 0.48272E-03
rms(prec ) = 0.55103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
7.4642 3.0340 2.4537 2.4537 1.4971 1.4971 1.0593 1.0593 0.9380 0.9380
1.1333 1.1333 0.3259 1.0193 0.4897 0.8484 0.8484 0.8076 0.8076 0.7703
0.7703 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.48369238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71162864
PAW double counting = 34590.39416065 -33920.75565845
entropy T*S EENTRO = -0.04578121
eigenvalues EBANDS = -2588.99799699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45342511 eV
energy without entropy = -445.40764389 energy(sigma->0) = -445.43816470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5246875E-05 (-0.1635530E-06)
number of electron 326.0000114 magnetization
augmentation part 9.1864024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23559.84204044
-Hartree energ DENC = -38258.46990653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71148866
PAW double counting = 34590.05687213 -33920.41820520
entropy T*S EENTRO = -0.04574975
eigenvalues EBANDS = -2589.01184432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45343036 eV
energy without entropy = -445.40768061 energy(sigma->0) = -445.43818044
--------------------------------------------------------------------------------------------------------
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 -89.7875 2 -89.8074 3 -89.7838 4 -89.7809 5 -89.9518
6 -89.9490 7 -89.6422 8 -90.1266 9 -89.6421 10 -90.1175
11 -90.2863 12 -89.7492 13 -89.7811 14 -89.7636 15 -89.8322
16 -89.8736 17 -89.8334 18 -89.7684 19 -90.1206 20 -89.7748
21 -90.1303 22 -89.7784 23 -89.8327 24 -89.7896 25 -89.7856
26 -89.9865 27 -89.9363 28 -89.6119 29 -90.1317 30 -89.6327
31 -90.1197 32 -89.7645 33 -89.7856 34 -89.7592 35 -89.8318
36 -89.8124 37 -89.9986 38 -89.7797 39 -90.1130 40 -89.7967
41 -90.1275 42 -90.5092 43 -76.2300 44 -76.6830 45 -76.9109
46 -76.9087 47 -76.6450 48 -76.3427 49 -76.9071 50 -76.9115
51 -76.4566 52 -76.6697 53 -76.9012 54 -76.9089 55 -76.6808
56 -76.5797 57 -76.9136 58 -76.9030 59 -39.8633 60 -40.2162
61 -40.2424 62 -39.8616 63 -40.2479 64 -40.2472 65 -40.2181
66 -40.2013 67 -39.7954 68 -40.2253 69 -40.2420 70 -39.8380
71 -40.2425 72 -40.2105 73 -38.0511 74 -68.9894 75 -80.7572
76 -79.8239 77 -80.5827 78 -80.0137 79 -78.1388 80 -79.9342
E-fermi : -0.8140 XC(G=0): -5.5311 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.1867 -0.00000
201 3.2310 -0.00000
202 3.2536 -0.00000
203 3.2588 -0.00000
204 3.2886 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.5868 2.00000
3 -24.4449 2.00000
4 -23.7790 2.00000
5 -23.3285 2.00000
6 -22.4081 2.00000
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22 -20.2072 2.00000
23 -15.4737 2.00000
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25 -11.7541 2.00000
26 -11.1305 2.00000
27 -11.1111 2.00000
28 -10.8933 2.00000
29 -10.8653 2.00000
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31 -10.7436 2.00000
32 -10.6389 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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3 -24.4440 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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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 29720.80882-35413.94997 29252.91735 91.94871 38.30296 81.74082
Hartree 34102.79213-29051.95282 33207.60284 35.79943 47.22915 64.63631
E(xc) -1327.84290 -1329.56892 -1327.40028 0.25576 -0.06195 -0.02942
Local -68076.00190 60197.38796-66688.42314 -129.66364 -91.31715 -151.25595
n-local 893.45752 906.88380 909.51978 -0.83963 -0.13371 1.93693
augment -23.45711 -20.40864 -23.99829 -0.16315 0.18510 1.05518
Kinetic 4559.98026 4546.52666 4507.78571 0.43562 4.96721 1.70160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7065212 -20.5252848 -17.4393641 -2.2269010 -0.8283916 -0.2145285
in kB -4.3469836 -15.6352834 -13.2845611 -1.6963578 -0.6310332 -0.1634186
external PRESSURE = -11.0889427 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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-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.823E+00 0.466E+01 -.608E-04 -.258E-03 0.289E-04
0.520E+01 -.494E+02 -.612E+01 -.510E+01 0.426E+02 0.585E+01 -.120E+00 0.724E+01 0.300E+00 0.312E-03 -.303E-02 -.454E-03
0.638E+02 -.568E+03 -.103E+03 -.711E+02 0.581E+03 0.106E+03 0.720E+01 -.134E+02 -.269E+01 0.347E-02 0.143E-02 -.222E-02
-.223E+03 -.796E+03 -.720E+02 0.266E+03 0.812E+03 0.618E+02 -.431E+02 -.163E+02 0.103E+02 -.954E-02 0.364E-02 -.552E-02
0.866E+02 -.815E+03 0.360E+03 -.956E+02 0.830E+03 -.402E+03 0.890E+01 -.147E+02 0.422E+02 0.618E-02 0.496E-02 0.917E-02
0.414E+02 -.800E+03 -.330E+03 -.538E+02 0.817E+03 0.373E+03 0.126E+02 -.171E+02 -.430E+02 -.432E-02 0.344E-02 -.129E-01
0.213E+03 -.743E+03 -.923E+01 -.247E+03 0.750E+03 0.211E+02 0.337E+02 -.713E+01 -.120E+02 0.907E-02 0.678E-02 0.508E-02
0.216E+02 -.808E+03 -.381E+02 -.225E+02 0.856E+03 0.401E+02 0.873E+00 -.485E+02 -.201E+01 0.811E-03 -.126E-01 -.149E-02
-.236E+03 -.790E+03 0.245E+03 0.260E+03 0.800E+03 -.254E+03 -.241E+02 -.107E+02 0.845E+01 -.905E-02 0.466E-02 0.204E-01
-----------------------------------------------------------------------------------------------
-.625E+02 0.568E+02 0.284E+02 0.568E-13 -.114E-11 -.284E-13 0.626E+02 -.569E+02 -.284E+02 -.333E-02 0.114E+00 0.893E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50784 7.78864 0.68358 -0.003907 0.027092 0.016637
6.51093 9.75679 4.82166 0.005893 0.001629 -0.007566
0.76115 7.78519 2.09339 -0.005115 0.016557 0.000771
0.76389 9.71509 3.45018 -0.021055 -0.000156 0.014571
6.57456 13.69477 4.74871 -0.014781 0.055107 0.026955
0.80019 13.63037 3.33186 0.125883 0.021163 0.037204
6.53118 11.62509 0.70226 0.003210 -0.010269 -0.031896
6.47835 5.81645 4.79298 -0.000647 -0.013613 -0.011545
0.77105 11.62400 2.10687 0.010034 -0.050684 -0.052791
0.73025 5.79768 3.40271 0.000676 0.001521 0.002957
2.64681 16.76268 5.60532 0.211627 0.065708 -0.203171
6.50939 7.79799 6.12144 0.003621 0.005239 0.019763
6.51776 9.72839 10.17537 -0.006943 -0.005824 -0.031875
0.76397 7.82755 7.52281 -0.002126 -0.014279 -0.035364
0.76808 9.81738 8.79412 -0.006927 -0.056249 0.060733
6.51642 13.62377 10.28291 0.037903 0.016819 -0.005646
0.80130 13.73961 8.96949 0.104896 0.163243 -0.216362
6.52141 11.74846 6.10146 -0.010161 -0.021968 0.029400
6.47868 5.79699 10.21593 0.000389 0.005667 -0.000478
0.76697 11.82377 7.51776 -0.017378 -0.028939 0.036764
0.73319 5.82694 8.82977 -0.000904 -0.010640 0.010808
2.67459 7.78569 0.68203 0.004761 0.007797 0.022564
2.67645 9.78859 4.82538 0.006904 -0.049250 -0.054783
4.58911 7.79351 2.09444 0.010097 0.012008 -0.003488
4.59367 9.72539 3.45208 0.033983 -0.021849 0.003377
2.74250 13.71936 4.69823 0.031830 0.285056 0.200817
4.67313 13.63275 3.32864 -0.095827 0.092666 0.072841
2.69503 11.60196 0.73779 0.021780 -0.040042 0.016068
2.64603 5.82214 4.79121 0.001549 -0.015109 -0.014568
4.62599 11.62653 2.09563 0.019279 -0.007010 0.015715
4.56216 5.80358 3.40281 0.002446 0.008141 0.000468
2.67381 7.81457 6.11110 0.006419 -0.028991 0.041138
2.67778 9.72570 10.18231 0.012231 0.002972 -0.031953
4.58831 7.80660 7.51609 0.006926 0.006352 -0.016540
4.59422 9.78173 8.80363 0.021822 -0.019298 0.053782
2.69423 13.57897 10.33354 0.048038 0.047821 -0.014269
4.58333 13.66742 8.93484 0.051465 0.085985 -0.041348
2.67641 11.77997 6.10339 0.019200 0.130912 -0.021351
2.64757 5.79593 10.21752 0.003313 -0.017589 -0.008513
4.59575 11.76365 7.50176 0.016403 0.025041 0.017174
4.56198 5.81401 8.82823 0.001649 -0.010273 0.008514
4.56715 16.71337 8.06945 -0.120629 0.073360 0.048418
2.82252 15.10677 5.57623 0.040856 -0.249041 -0.266127
0.84794 14.93923 2.28499 -0.056434 -0.029769 -0.038203
2.56410 4.51942 5.86117 -0.006216 0.025845 0.010365
0.64599 4.48730 2.34193 0.002500 0.018134 0.002952
2.79800 14.90773 0.51834 0.007738 0.005149 0.068716
1.10587 15.22313 8.28327 0.012021 -0.660886 0.383444
2.56204 4.48912 0.44456 -0.001471 0.005417 -0.000230
0.64799 4.53932 7.74167 -0.000196 0.022245 0.001337
6.61455 14.98795 5.77950 0.026664 -0.115192 -0.004691
4.71371 14.96126 2.30265 0.002502 -0.063834 -0.023475
6.39373 4.51400 5.86311 0.000581 0.011172 0.001424
4.47947 4.49452 2.34015 0.001075 0.020112 0.005179
6.59397 14.94324 0.48414 -0.002900 0.016824 0.022347
4.57423 15.07548 8.07699 0.041695 0.102655 0.067039
6.39443 4.48940 0.44263 0.006167 0.016636 -0.006723
4.47975 4.52314 7.74451 0.002348 0.011578 0.001504
0.08292 15.01980 1.62805 -0.004301 0.050495 -0.008553
7.15313 4.43469 6.51669 0.003859 -0.008810 0.002374
1.40346 4.39952 1.68844 0.002325 -0.003881 0.003753
2.01967 15.04616 1.14481 0.002319 0.019544 0.017009
0.40353 15.69272 7.81094 -0.223083 0.366801 -0.308590
7.15246 4.40195 1.09542 -0.000904 -0.008105 -0.000046
1.40947 4.44869 7.09175 0.002849 0.001372 0.000516
7.17334 15.76926 5.58386 0.037133 0.146132 0.019737
3.93463 15.04610 1.65875 0.033629 0.019518 0.013521
3.32390 4.42864 6.51240 0.004219 0.006322 0.000925
5.23734 4.40743 1.68688 -0.001517 -0.007460 0.003556
5.82992 15.05364 1.13842 0.006325 0.021904 0.006244
3.32020 4.40350 1.09749 0.000334 -0.008047 -0.000273
5.24014 4.43853 7.09217 0.001644 -0.008197 0.002440
3.30873 19.13334 7.16349 -0.018200 0.350809 0.025822
3.39252 17.40937 7.03743 -0.086608 0.279162 0.121724
6.06078 17.19442 7.74382 -0.234919 -0.096769 0.115480
2.31652 17.24447 4.10070 -0.090940 0.043712 -0.013988
4.17821 17.23567 9.52745 0.186278 -0.119486 0.104338
1.06210 16.89178 6.11332 0.091400 -0.019722 -0.096500
3.29086 20.10727 7.20500 -0.007393 -0.345050 0.002055
4.37540 17.36951 5.30094 -0.299206 -0.553118 -0.190336
-----------------------------------------------------------------------------------
total drift: 0.051322 0.006970 0.046198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4534303560 eV
energy without entropy= -445.4076806094 energy(sigma->0) = -445.43818044
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.164 1.792
6 0.712 0.922 0.154 1.787
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.059 1.726
10 0.706 0.916 0.148 1.771
11 0.597 0.895 0.464 1.955
12 0.725 0.926 0.057 1.709
13 0.723 0.929 0.062 1.714
14 0.725 0.922 0.057 1.705
15 0.724 0.920 0.060 1.703
16 0.711 0.927 0.152 1.790
17 0.707 0.923 0.161 1.790
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.771
20 0.727 0.913 0.055 1.694
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.922 0.056 1.703
25 0.723 0.931 0.062 1.716
26 0.704 0.908 0.169 1.782
27 0.713 0.918 0.152 1.782
28 0.726 0.945 0.060 1.731
29 0.706 0.914 0.148 1.768
30 0.726 0.941 0.059 1.726
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.922 0.060 1.706
36 0.710 0.937 0.154 1.801
37 0.703 0.918 0.168 1.789
38 0.725 0.919 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.769
42 0.627 0.949 0.481 2.057
43 1.237 2.962 0.005 4.204
44 1.248 2.934 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.194
48 1.250 2.934 0.011 4.194
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
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 0.137 0.006 0.000 0.143
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.140
74 1.030 2.018 0.007 3.055
75 1.474 3.746 0.006 5.226
76 1.474 3.751 0.005 5.230
77 1.475 3.747 0.006 5.227
78 1.471 3.751 0.004 5.226
79 1.471 3.742 0.007 5.220
80 1.489 3.655 0.003 5.148
--------------------------------------------------
tot 61.84 110.28 4.99 177.11
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 765.698
User time (sec): 763.930
System time (sec): 1.768
Elapsed time (sec): 765.787
Maximum memory used (kb): 1585132.
Average memory used (kb): N/A
Minor page faults: 165246
Major page faults: 0
Voluntary context switches: 9312