iterations/neb0_image07_iter34_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 15:50:34
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 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.339 0.661 0.520- 76 1.59 43 1.64 78 1.67 74 1.72 80 1.95
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.64 16 2.36 36 2.36 20 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.435- 43 1.63 27 2.35 6 2.37 38 2.40
27 0.606 0.540 0.310- 52 1.68 26 2.35 5 2.37 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 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- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.36
37 0.599 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.351 0.464 0.562- 40 2.38 23 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.71
43 0.362 0.597 0.514- 26 1.63 11 1.64
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.127 0.603 0.776- 63 0.98 17 1.64
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 0.534- 66 0.98 5 1.66
52 0.614 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 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.597 0.596 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 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 0.263 0.594 0.106- 47 1.01
63 0.073 0.624 0.711- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 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 0.438 0.751 0.653- 79 0.98
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.794 0.679 0.720- 42 1.59
76 0.292 0.678 0.382- 11 1.59
77 0.548 0.680 0.878- 42 1.59
78 0.135 0.667 0.573- 11 1.67
79 0.434 0.790 0.661- 73 0.98
80 0.568 0.691 0.490- 11 1.95
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)
0.849075070 0.307638320 0.062758210
0.849634800 0.385216430 0.444481340
0.099003440 0.307363820 0.192671650
0.098964840 0.383477090 0.317567050
0.857383400 0.541683750 0.437492500
0.103991010 0.537827580 0.307067670
0.848212760 0.458841970 0.066075950
0.845441620 0.229718960 0.442124600
0.099583660 0.458642320 0.192512650
0.095250530 0.228976730 0.313836790
0.338543470 0.660819990 0.519630380
0.849533110 0.307964930 0.564883580
0.849429220 0.384297030 0.939211240
0.099297700 0.308931980 0.694276280
0.100030110 0.387320250 0.813027150
0.850801690 0.537112490 0.949695070
0.100735370 0.542083600 0.823691320
0.850895310 0.464193100 0.560942720
0.845460070 0.228982040 0.942585620
0.100137160 0.466028010 0.691818580
0.095596720 0.230044960 0.814942540
0.349104110 0.307627370 0.062835360
0.349609060 0.385174980 0.443657980
0.599145950 0.307777270 0.192668310
0.600186310 0.383708210 0.318122470
0.355020370 0.542072280 0.434506920
0.606484560 0.539831840 0.310314420
0.352441720 0.458828310 0.067821430
0.345247180 0.229483610 0.441943100
0.601774520 0.459917850 0.196608090
0.595399730 0.229356220 0.313924910
0.348844390 0.307810130 0.564676490
0.350401210 0.384465150 0.939828140
0.599126260 0.308369640 0.693577270
0.599863720 0.386424520 0.812229240
0.350031630 0.536810890 0.951666790
0.599057970 0.539911740 0.823329790
0.350643890 0.464496470 0.561694640
0.345567940 0.228969820 0.942710060
0.601075180 0.464628950 0.691785710
0.595454050 0.229690470 0.814743150
0.598575020 0.660043140 0.744027610
0.362376500 0.596574550 0.514204410
0.112197590 0.589589320 0.210087280
0.334475970 0.178029560 0.540648040
0.084146140 0.177226880 0.215975190
0.364090170 0.589080430 0.046475060
0.126758940 0.603126410 0.776296770
0.334324210 0.177396830 0.041043130
0.084495760 0.179361800 0.714133090
0.862322060 0.592466720 0.534009430
0.614449730 0.591071250 0.212148480
0.834236220 0.178343570 0.541021700
0.584553450 0.177656740 0.215915610
0.861740360 0.589755180 0.043772580
0.597100770 0.595639150 0.744925930
0.834434300 0.177412930 0.040911890
0.584342810 0.178806540 0.714498960
0.012459470 0.593725480 0.149918190
0.933425250 0.175149590 0.601252720
0.183149530 0.173751130 0.155825540
0.263368130 0.593758350 0.105818170
0.073004140 0.623961290 0.710534100
0.933392070 0.173891030 0.101106290
0.184005730 0.175700240 0.654306110
0.946453760 0.621495740 0.525381490
0.514230210 0.594421620 0.151739440
0.433545600 0.174687150 0.600896020
0.683500660 0.174117650 0.155731010
0.762933940 0.594108510 0.104710910
0.433337300 0.173980860 0.101214230
0.683680770 0.175411410 0.654432690
0.438349020 0.751005560 0.653441000
0.449929550 0.686284080 0.643840420
0.793574700 0.678887330 0.719939410
0.292083390 0.677520730 0.381640170
0.548116280 0.680230140 0.878286460
0.134907230 0.667333880 0.573123790
0.434332660 0.789509170 0.661436030
0.568162580 0.691401300 0.489644770
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)
0.84907507 0.30763832 0.06275821
0.84963480 0.38521643 0.44448134
0.09900344 0.30736382 0.19267165
0.09896484 0.38347709 0.31756705
0.85738340 0.54168375 0.43749250
0.10399101 0.53782758 0.30706767
0.84821276 0.45884197 0.06607595
0.84544162 0.22971896 0.44212460
0.09958366 0.45864232 0.19251265
0.09525053 0.22897673 0.31383679
0.33854347 0.66081999 0.51963038
0.84953311 0.30796493 0.56488358
0.84942922 0.38429703 0.93921124
0.09929770 0.30893198 0.69427628
0.10003011 0.38732025 0.81302715
0.85080169 0.53711249 0.94969507
0.10073537 0.54208360 0.82369132
0.85089531 0.46419310 0.56094272
0.84546007 0.22898204 0.94258562
0.10013716 0.46602801 0.69181858
0.09559672 0.23004496 0.81494254
0.34910411 0.30762737 0.06283536
0.34960906 0.38517498 0.44365798
0.59914595 0.30777727 0.19266831
0.60018631 0.38370821 0.31812247
0.35502037 0.54207228 0.43450692
0.60648456 0.53983184 0.31031442
0.35244172 0.45882831 0.06782143
0.34524718 0.22948361 0.44194310
0.60177452 0.45991785 0.19660809
0.59539973 0.22935622 0.31392491
0.34884439 0.30781013 0.56467649
0.35040121 0.38446515 0.93982814
0.59912626 0.30836964 0.69357727
0.59986372 0.38642452 0.81222924
0.35003163 0.53681089 0.95166679
0.59905797 0.53991174 0.82332979
0.35064389 0.46449647 0.56169464
0.34556794 0.22896982 0.94271006
0.60107518 0.46462895 0.69178571
0.59545405 0.22969047 0.81474315
0.59857502 0.66004314 0.74402761
0.36237650 0.59657455 0.51420441
0.11219759 0.58958932 0.21008728
0.33447597 0.17802956 0.54064804
0.08414614 0.17722688 0.21597519
0.36409017 0.58908043 0.04647506
0.12675894 0.60312641 0.77629677
0.33432421 0.17739683 0.04104313
0.08449576 0.17936180 0.71413309
0.86232206 0.59246672 0.53400943
0.61444973 0.59107125 0.21214848
0.83423622 0.17834357 0.54102170
0.58455345 0.17765674 0.21591561
0.86174036 0.58975518 0.04377258
0.59710077 0.59563915 0.74492593
0.83443430 0.17741293 0.04091189
0.58434281 0.17880654 0.71449896
0.01245947 0.59372548 0.14991819
0.93342525 0.17514959 0.60125272
0.18314953 0.17375113 0.15582554
0.26336813 0.59375835 0.10581817
0.07300414 0.62396129 0.71053410
0.93339207 0.17389103 0.10110629
0.18400573 0.17570024 0.65430611
0.94645376 0.62149574 0.52538149
0.51423021 0.59442162 0.15173944
0.43354560 0.17468715 0.60089602
0.68350066 0.17411765 0.15573101
0.76293394 0.59410851 0.10471091
0.43333730 0.17398086 0.10121423
0.68368077 0.17541141 0.65443269
0.43834902 0.75100556 0.65344100
0.44992955 0.68628408 0.64384042
0.79357470 0.67888733 0.71993941
0.29208339 0.67752073 0.38164017
0.54811628 0.68023014 0.87828646
0.13490723 0.66733388 0.57312379
0.43433266 0.78950917 0.66143603
0.56816258 0.69140130 0.48964477
position of ions in cartesian coordinates (Angst):
6.50654717 7.79130962 0.68012704
6.51083644 9.75606835 4.81695985
0.75867326 7.78435758 2.08803277
0.75837747 9.71201748 3.44155669
6.57021473 13.71879099 4.74121997
0.79689351 13.62112886 3.32777218
6.49993920 11.62072350 0.71608225
6.47870368 5.81790832 4.79141924
0.76311954 11.61566712 2.08630964
0.72991434 5.79911046 3.40113089
2.59429246 16.73605923 5.63136953
6.51005718 7.79958141 6.12179023
6.50926106 9.73278344 10.17847640
0.76092820 7.82407311 7.52405256
0.76654074 9.80935012 8.81098661
6.51977843 13.60301834 10.29209239
0.77194521 13.72891767 8.92655699
6.52049585 11.75624729 6.07908210
6.47884506 5.79924494 10.21504544
0.76736107 11.80271859 7.49741782
0.73256723 5.82616467 8.83174419
2.67521971 7.79103230 0.68096313
2.67908919 9.75501858 4.80803688
4.59131533 7.79482870 2.08799657
4.59928771 9.71787087 3.44757592
2.72055660 13.72863098 4.70886446
4.64755183 13.67188915 3.36295805
2.70079614 11.62037754 0.73499847
2.64566367 5.81194780 4.78945228
4.61145832 11.64797145 2.13069299
4.56260767 5.80872150 3.40208587
2.67322945 7.79566091 6.11954594
2.68515951 9.73704128 10.18516191
4.59116444 7.80983118 7.51647721
4.59681567 9.78666468 8.80233945
2.68232738 13.59537996 10.31346044
4.59064113 13.67391271 8.92263900
2.68701919 11.76393050 6.08723085
2.64812168 5.79893546 10.21639402
4.60609921 11.76728571 7.49706160
4.56302393 5.81718678 8.82958335
4.58694024 16.71638457 8.06322066
2.77692736 15.10896637 5.57256688
0.85978135 14.93205704 2.27677048
2.56312281 4.50881224 5.85914338
0.64482029 4.48848341 2.34057929
2.79005938 14.91916879 0.50366231
0.97136643 15.27490008 8.41292993
2.56195985 4.49278760 0.44479507
0.64749946 4.54255282 7.73924597
6.60806018 15.00493064 5.78719904
4.70858973 14.96958869 2.29910824
6.39283558 4.51676492 5.86319283
4.47949154 4.49937013 2.33993360
6.60360255 14.93625764 0.47437483
4.57564291 15.08527624 8.07295598
6.39435348 4.49319535 0.44337279
4.47787739 4.52849019 7.74321100
0.09547816 15.03681025 1.62470240
7.15293103 4.43587355 6.51593205
1.40349316 4.40045587 1.68872189
2.01821632 15.03764272 1.14677902
0.55943803 15.80256842 7.70024278
7.15267677 4.40399900 1.09571515
1.41005431 4.44981942 7.09088543
7.25276981 15.74012541 5.69369581
3.94059752 15.05444083 1.64443976
3.32230329 4.42416170 6.51206640
5.23773391 4.40973843 1.68769745
5.84643908 15.04651095 1.13477936
3.32070706 4.40627406 1.09688493
5.23911411 4.44250445 7.09225721
3.35911238 19.02011701 7.08151001
3.44785513 17.38096787 6.97746603
6.08124228 17.19363630 7.80217057
2.23826423 17.15902551 4.13593375
4.20026987 17.22764457 9.51821872
1.03380759 16.90103131 6.21109152
3.32833461 19.99526714 7.16815423
4.35388667 17.51056760 5.30640768
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4210 (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) : 0.2102914E+04 (-0.1160380E+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 = 23620.82079593
-Hartree energ DENC = -37795.92706362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18678856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01298342
eigenvalues EBANDS = -532.26671813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.91413905 eV
energy without entropy = 2102.90115563 energy(sigma->0) = 2102.90981124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241417E+04 (-0.2152590E+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 = 23620.82079593
-Hartree energ DENC = -37795.92706362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18678856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01569468
eigenvalues EBANDS = -2773.68659777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.50302934 eV
energy without entropy = -138.51872401 energy(sigma->0) = -138.50826090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3260393E+03 (-0.3211739E+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 = 23620.82079593
-Hartree energ DENC = -37795.92706362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18678856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02995404
eigenvalues EBANDS = -3099.68024556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.54232584 eV
energy without entropy = -464.51237181 energy(sigma->0) = -464.53234116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1274106E+02 (-0.1269513E+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 = 23620.82079593
-Hartree energ DENC = -37795.92706362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18678856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03053217
eigenvalues EBANDS = -3112.42072409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.28338250 eV
energy without entropy = -477.25285033 energy(sigma->0) = -477.27320511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4666500E+00 (-0.4663792E+00)
number of electron 325.9999949 magnetization
augmentation part 12.2439205 magnetization
Broyden mixing:
rms(total) = 0.42990E+01 rms(broyden)= 0.42957E+01
rms(prec ) = 0.44930E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -37795.92706362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18678856
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03057424
eigenvalues EBANDS = -3112.88733199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.75003247 eV
energy without entropy = -477.71945824 energy(sigma->0) = -477.73984106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2930668E+02 (-0.1479424E+02)
number of electron 325.9999953 magnetization
augmentation part 9.3703476 magnetization
Broyden mixing:
rms(total) = 0.27227E+01 rms(broyden)= 0.27202E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38204.42780210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68610292
PAW double counting = 19923.72324619 -19254.86792980
entropy T*S EENTRO = 0.04672513
eigenvalues EBANDS = -2695.30636099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.44334851 eV
energy without entropy = -448.49007364 energy(sigma->0) = -448.45892355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2701039E+01 (-0.2435710E+01)
number of electron 325.9999961 magnetization
augmentation part 8.8738473 magnetization
Broyden mixing:
rms(total) = 0.12555E+01 rms(broyden)= 0.12552E+01
rms(prec ) = 0.12856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38246.09649704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42237347
PAW double counting = 26895.40333737 -26226.34514185
entropy T*S EENTRO = -0.02313234
eigenvalues EBANDS = -2654.80591928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74230954 eV
energy without entropy = -445.71917720 energy(sigma->0) = -445.73459876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2712100E+00 (-0.9502728E+00)
number of electron 325.9999965 magnetization
augmentation part 9.4641952 magnetization
Broyden mixing:
rms(total) = 0.95487E+00 rms(broyden)= 0.95077E+00
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0610
1.6037 0.7896 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38253.22339130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.06612205
PAW double counting = 30814.68829328 -30145.00610457
entropy T*S EENTRO = -0.01600201
eigenvalues EBANDS = -2650.22510717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01351959 eV
energy without entropy = -445.99751758 energy(sigma->0) = -446.00818558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.5220114E+00 (-0.7444035E+00)
number of electron 325.9999957 magnetization
augmentation part 9.0736167 magnetization
Broyden mixing:
rms(total) = 0.68585E+00 rms(broyden)= 0.67962E+00
rms(prec ) = 0.74229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
2.1841 0.9015 0.9015 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38281.80540338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04040963
PAW double counting = 32746.02426639 -32076.76229117
entropy T*S EENTRO = 0.00373731
eigenvalues EBANDS = -2624.73891993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.53553101 eV
energy without entropy = -446.53926832 energy(sigma->0) = -446.53677678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3973856E+00 (-0.1122818E+00)
number of electron 325.9999957 magnetization
augmentation part 9.0268297 magnetization
Broyden mixing:
rms(total) = 0.57244E+00 rms(broyden)= 0.57219E+00
rms(prec ) = 0.63824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.3028 1.0640 1.0640 0.6058 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38307.20491530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35278482
PAW double counting = 34685.50336801 -34016.31328415
entropy T*S EENTRO = 0.00350502
eigenvalues EBANDS = -2601.18227396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13814543 eV
energy without entropy = -446.14165045 energy(sigma->0) = -446.13931377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.8475712E+00 (-0.8880222E-01)
number of electron 325.9999958 magnetization
augmentation part 9.0852943 magnetization
Broyden mixing:
rms(total) = 0.32758E+00 rms(broyden)= 0.32752E+00
rms(prec ) = 0.37438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.4281 1.1326 1.1326 0.7078 0.7078 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38308.58948056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42179140
PAW double counting = 34679.80246251 -34010.31243180
entropy T*S EENTRO = -0.01187142
eigenvalues EBANDS = -2599.30371453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29057427 eV
energy without entropy = -445.27870285 energy(sigma->0) = -445.28661713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.8642424E-01 (-0.1046629E+00)
number of electron 325.9999960 magnetization
augmentation part 9.2168408 magnetization
Broyden mixing:
rms(total) = 0.83988E-01 rms(broyden)= 0.78624E-01
rms(prec ) = 0.83858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.4601 1.4177 0.9173 0.9173 0.7370 0.7370 0.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38311.10749787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53855505
PAW double counting = 34726.30008544 -34056.73471880
entropy T*S EENTRO = -0.04550368
eigenvalues EBANDS = -2596.85774031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20415003 eV
energy without entropy = -445.15864635 energy(sigma->0) = -445.18898213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2355491E-01 (-0.5326124E-02)
number of electron 325.9999959 magnetization
augmentation part 9.1911399 magnetization
Broyden mixing:
rms(total) = 0.82386E-01 rms(broyden)= 0.82290E-01
rms(prec ) = 0.93637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.4571 1.6846 0.9689 0.9689 0.8022 0.8022 0.7324 0.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38312.86221280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72402354
PAW double counting = 34771.28535712 -34101.73398224
entropy T*S EENTRO = -0.02443109
eigenvalues EBANDS = -2595.31912960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22770494 eV
energy without entropy = -445.20327384 energy(sigma->0) = -445.21956124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4331731E-02 (-0.1443542E-02)
number of electron 325.9999959 magnetization
augmentation part 9.1987630 magnetization
Broyden mixing:
rms(total) = 0.29392E-01 rms(broyden)= 0.28876E-01
rms(prec ) = 0.32678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.6899 2.3597 1.0614 1.0614 0.7806 0.7806 0.8154 0.8154 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38314.67666758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83321189
PAW double counting = 34798.99517186 -34129.45362176
entropy T*S EENTRO = -0.03789956
eigenvalues EBANDS = -2593.58623819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22337320 eV
energy without entropy = -445.18547364 energy(sigma->0) = -445.21074002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1391009E-01 (-0.2152217E-02)
number of electron 325.9999959 magnetization
augmentation part 9.1598134 magnetization
Broyden mixing:
rms(total) = 0.10351E+00 rms(broyden)= 0.10330E+00
rms(prec ) = 0.11788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
2.6614 2.5404 1.0621 1.0621 0.8230 0.8230 0.7489 0.7489 0.6619 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38316.97694872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00628370
PAW double counting = 34830.26711074 -34160.73798777
entropy T*S EENTRO = -0.02247933
eigenvalues EBANDS = -2591.47593205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23728330 eV
energy without entropy = -445.21480397 energy(sigma->0) = -445.22979019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8934856E-02 (-0.4444745E-03)
number of electron 325.9999959 magnetization
augmentation part 9.1867455 magnetization
Broyden mixing:
rms(total) = 0.39316E-01 rms(broyden)= 0.38981E-01
rms(prec ) = 0.43523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.5446 2.5446 1.0394 1.0394 1.2095 0.7603 0.7603 0.8345 0.8345 0.6063
0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38316.92989668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96978590
PAW double counting = 34790.00002954 -34120.44531193
entropy T*S EENTRO = -0.03459760
eigenvalues EBANDS = -2591.49102781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22834844 eV
energy without entropy = -445.19375084 energy(sigma->0) = -445.21681591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2802307E-02 (-0.7793148E-03)
number of electron 325.9999960 magnetization
augmentation part 9.2194479 magnetization
Broyden mixing:
rms(total) = 0.42650E-01 rms(broyden)= 0.41959E-01
rms(prec ) = 0.48425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
2.5334 2.5334 1.0079 1.0079 1.0727 0.9106 0.9106 0.7374 0.7374 0.4563
0.5959 0.5959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38316.92926092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93969798
PAW double counting = 34759.94803580 -34090.37746410
entropy T*S EENTRO = -0.04843942
eigenvalues EBANDS = -2591.46639022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23115075 eV
energy without entropy = -445.18271133 energy(sigma->0) = -445.21500428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5330024E-03 (-0.1367712E-03)
number of electron 325.9999960 magnetization
augmentation part 9.2128966 magnetization
Broyden mixing:
rms(total) = 0.19032E-01 rms(broyden)= 0.19013E-01
rms(prec ) = 0.22263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.9010 2.3817 1.5653 1.1164 1.1164 0.9896 0.9896 0.8479 0.8479 0.8629
0.6725 0.6725 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.00775130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94974533
PAW double counting = 34762.47123969 -34092.90990967
entropy T*S EENTRO = -0.04378997
eigenvalues EBANDS = -2591.39282197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23061775 eV
energy without entropy = -445.18682778 energy(sigma->0) = -445.21602109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2087538E-02 (-0.2169438E-03)
number of electron 325.9999959 magnetization
augmentation part 9.1992859 magnetization
Broyden mixing:
rms(total) = 0.14464E-01 rms(broyden)= 0.14177E-01
rms(prec ) = 0.15908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
3.3616 2.4517 1.4068 1.2075 1.2075 1.1515 0.9084 0.9084 0.7927 0.7927
0.7689 0.6698 0.6698 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.66435191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99624115
PAW double counting = 34782.38955740 -34112.85376575
entropy T*S EENTRO = -0.03802148
eigenvalues EBANDS = -2590.76503483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23270529 eV
energy without entropy = -445.19468380 energy(sigma->0) = -445.22003146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1522250E-02 (-0.6532082E-04)
number of electron 325.9999959 magnetization
augmentation part 9.2001972 magnetization
Broyden mixing:
rms(total) = 0.12279E-01 rms(broyden)= 0.12275E-01
rms(prec ) = 0.13464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
3.1044 2.3591 1.7675 1.2967 1.2967 0.8759 0.8759 0.8287 0.8287 0.9107
0.8363 0.8363 0.4560 0.6478 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.74586180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00480121
PAW double counting = 34781.11903073 -34111.58463340
entropy T*S EENTRO = -0.03860498
eigenvalues EBANDS = -2590.69162943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23422754 eV
energy without entropy = -445.19562256 energy(sigma->0) = -445.22135921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2580863E-03 (-0.2633435E-04)
number of electron 325.9999959 magnetization
augmentation part 9.2019539 magnetization
Broyden mixing:
rms(total) = 0.75714E-02 rms(broyden)= 0.75702E-02
rms(prec ) = 0.86338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
3.3336 2.5127 1.5221 1.5221 0.9447 0.9447 1.1985 1.1985 0.8285 0.8285
0.7610 0.7610 0.7571 0.4558 0.6390 0.6390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.62388395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99727399
PAW double counting = 34775.79328212 -34106.25488350
entropy T*S EENTRO = -0.03898860
eigenvalues EBANDS = -2590.80995581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23448562 eV
energy without entropy = -445.19549702 energy(sigma->0) = -445.22148942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1080283E-02 (-0.3816617E-04)
number of electron 325.9999960 magnetization
augmentation part 9.2077629 magnetization
Broyden mixing:
rms(total) = 0.90454E-02 rms(broyden)= 0.89435E-02
rms(prec ) = 0.10353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.9595 2.6234 2.0791 2.0791 0.9646 0.9646 1.1490 1.1490 0.8021 0.8021
0.8811 0.8811 0.7800 0.6490 0.6490 0.4558 0.6065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.41942687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98524268
PAW double counting = 34765.54237967 -34095.99779276
entropy T*S EENTRO = -0.04192394
eigenvalues EBANDS = -2591.00671483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23556591 eV
energy without entropy = -445.19364197 energy(sigma->0) = -445.22159126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7823024E-03 (-0.2917750E-04)
number of electron 325.9999960 magnetization
augmentation part 9.2111307 magnetization
Broyden mixing:
rms(total) = 0.14678E-01 rms(broyden)= 0.14663E-01
rms(prec ) = 0.16488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
3.6150 2.7551 1.8894 1.8894 1.3124 1.3124 0.9405 0.9405 0.8184 0.8184
0.8952 0.8952 0.4559 0.7911 0.7223 0.7223 0.6475 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.12552723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97248309
PAW double counting = 34760.49173974 -34090.94013983
entropy T*S EENTRO = -0.04274637
eigenvalues EBANDS = -2591.29482774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23634821 eV
energy without entropy = -445.19360183 energy(sigma->0) = -445.22209942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3573671E-03 (-0.7530977E-05)
number of electron 325.9999960 magnetization
augmentation part 9.2082526 magnetization
Broyden mixing:
rms(total) = 0.74102E-02 rms(broyden)= 0.73912E-02
rms(prec ) = 0.82660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
4.4913 2.7695 2.4619 1.7607 1.7607 0.9794 0.9794 1.0621 1.0621 0.8066
0.8066 0.9196 0.9196 0.4559 0.7859 0.7859 0.6492 0.6492 0.6287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.12753301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97893500
PAW double counting = 34766.02043110 -34096.47157604
entropy T*S EENTRO = -0.04136962
eigenvalues EBANDS = -2591.29826315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23670558 eV
energy without entropy = -445.19533596 energy(sigma->0) = -445.22291570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2602068E-03 (-0.2064742E-04)
number of electron 325.9999959 magnetization
augmentation part 9.2041361 magnetization
Broyden mixing:
rms(total) = 0.31326E-02 rms(broyden)= 0.29957E-02
rms(prec ) = 0.33777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
5.8934 2.8182 2.4361 1.7934 1.7934 0.9857 0.9857 1.1218 1.1218 0.9381
0.9381 0.8144 0.8144 0.4559 0.8400 0.8400 0.6446 0.6446 0.6780 0.6780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.12500686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98764072
PAW double counting = 34775.77441817 -34106.22937802
entropy T*S EENTRO = -0.03956885
eigenvalues EBANDS = -2591.30774108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23696578 eV
energy without entropy = -445.19739693 energy(sigma->0) = -445.22377616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.9157494E-04 (-0.3562248E-05)
number of electron 325.9999960 magnetization
augmentation part 9.2060090 magnetization
Broyden mixing:
rms(total) = 0.28101E-02 rms(broyden)= 0.27886E-02
rms(prec ) = 0.32202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
6.4637 2.8231 2.5300 1.8842 1.8842 0.9826 0.9826 1.0707 1.0707 1.1283
1.1283 0.8112 0.8112 0.8777 0.8777 0.4559 0.6576 0.6576 0.7056 0.7056
0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.06924117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98490213
PAW double counting = 34773.80920753 -34104.26232411
entropy T*S EENTRO = -0.04070701
eigenvalues EBANDS = -2591.36156486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23705736 eV
energy without entropy = -445.19635035 energy(sigma->0) = -445.22348835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3419769E-04 (-0.7981172E-06)
number of electron 325.9999960 magnetization
augmentation part 9.2050396 magnetization
Broyden mixing:
rms(total) = 0.43294E-03 rms(broyden)= 0.37259E-03
rms(prec ) = 0.41431E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
7.0230 2.8127 2.4603 2.0167 2.0167 1.2914 1.2914 0.9811 0.9811 1.0377
1.0377 0.9169 0.9169 0.7929 0.7929 0.4559 0.7000 0.7000 0.6486 0.6486
0.7717 0.6629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.04290068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98595534
PAW double counting = 34774.36530050 -34104.81908962
entropy T*S EENTRO = -0.04008455
eigenvalues EBANDS = -2591.38894268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23709155 eV
energy without entropy = -445.19700700 energy(sigma->0) = -445.22373004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2597253E-04 (-0.5691218E-06)
number of electron 325.9999959 magnetization
augmentation part 9.2045324 magnetization
Broyden mixing:
rms(total) = 0.11396E-02 rms(broyden)= 0.11330E-02
rms(prec ) = 0.12572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
7.2234 2.5852 2.5852 1.7472 1.7472 1.8035 0.9828 0.9828 1.1551 1.1551
0.9686 0.9686 0.8113 0.8113 0.9057 0.9057 0.4559 0.8172 0.6540 0.6540
0.7119 0.7119 0.6371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38317.02643258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98705138
PAW double counting = 34774.68801389 -34105.14283974
entropy T*S EENTRO = -0.03991142
eigenvalues EBANDS = -2591.40566920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23711753 eV
energy without entropy = -445.19720611 energy(sigma->0) = -445.22381372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1023396E-04 (-0.1399633E-06)
number of electron 325.9999960 magnetization
augmentation part 9.2049617 magnetization
Broyden mixing:
rms(total) = 0.47683E-03 rms(broyden)= 0.46614E-03
rms(prec ) = 0.52434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
7.4874 2.9843 2.3120 2.3120 1.9719 1.9719 0.9806 0.9806 1.2306 1.2306
1.0072 1.0072 0.9465 0.9465 0.8039 0.8039 0.9187 0.4559 0.7252 0.7252
0.6527 0.6527 0.7774 0.6738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38316.99671516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98618499
PAW double counting = 34774.08864595 -34104.54305651
entropy T*S EENTRO = -0.04017922
eigenvalues EBANDS = -2591.43467794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23712776 eV
energy without entropy = -445.19694854 energy(sigma->0) = -445.22373469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2182844E-04 (-0.2971263E-06)
number of electron 325.9999960 magnetization
augmentation part 9.2049854 magnetization
Broyden mixing:
rms(total) = 0.24757E-03 rms(broyden)= 0.24739E-03
rms(prec ) = 0.27362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
7.5625 2.9862 2.4029 2.4029 1.9690 1.9690 0.9798 0.9798 1.1697 1.1697
1.1741 0.8613 0.8613 0.9174 0.9174 0.8087 0.8087 0.4559 0.9264 0.6544
0.6544 0.7245 0.7245 0.8131 0.6726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38316.93610816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98491699
PAW double counting = 34773.15317840 -34103.60751670
entropy T*S EENTRO = -0.04012884
eigenvalues EBANDS = -2591.49416141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23714959 eV
energy without entropy = -445.19702074 energy(sigma->0) = -445.22377331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5985534E-05 (-0.7321985E-07)
number of electron 325.9999960 magnetization
augmentation part 9.2049854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23620.82079593
-Hartree energ DENC = -38316.91972265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98470454
PAW double counting = 34772.79474782 -34103.24911270
entropy T*S EENTRO = -0.04015919
eigenvalues EBANDS = -2591.51028354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23715558 eV
energy without entropy = -445.19699639 energy(sigma->0) = -445.22376918
--------------------------------------------------------------------------------------------------------
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 -89.7120 2 -89.7413 3 -89.7080 4 -89.7122 5 -89.8677
6 -89.8540 7 -89.5757 8 -90.0603 9 -89.5895 10 -90.0525
11 -90.6462 12 -89.6859 13 -89.7248 14 -89.7076 15 -89.8017
16 -89.8314 17 -89.8764 18 -89.7007 19 -90.0471 20 -89.7463
21 -90.0618 22 -89.7107 23 -89.7730 24 -89.7125 25 -89.7100
26 -89.9469 27 -89.8461 28 -89.5549 29 -90.0675 30 -89.5887
31 -90.0540 32 -89.6978 33 -89.7275 34 -89.6943 35 -89.7706
36 -89.8102 37 -90.0013 38 -89.7436 39 -90.0477 40 -89.7393
41 -90.0578 42 -90.5869 43 -76.5277 44 -76.6261 45 -76.8510
46 -76.8471 47 -76.5767 48 -76.3468 49 -76.8482 50 -76.8545
51 -76.4294 52 -76.6215 53 -76.8406 54 -76.8459 55 -76.6378
56 -76.6302 57 -76.8483 58 -76.8438 59 -39.8332 60 -40.1547
61 -40.1838 62 -39.7581 63 -40.1572 64 -40.1809 65 -40.1612
66 -40.2480 67 -39.7716 68 -40.1660 69 -40.1808 70 -39.8265
71 -40.1830 72 -40.1524 73 -38.0205 74 -69.2951 75 -80.8267
76 -80.2842 77 -80.6659 78 -80.6402 79 -78.1113 80 -80.0939
E-fermi : -0.7259 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2203 2.00000
2 -24.9712 2.00000
3 -24.6759 2.00000
4 -24.3057 2.00000
5 -23.4776 2.00000
6 -22.3840 2.00000
7 -21.5860 2.00000
8 -21.5420 2.00000
9 -21.4303 2.00000
10 -21.0556 2.00000
11 -21.0534 2.00000
12 -21.0522 2.00000
13 -21.0498 2.00000
14 -20.8491 2.00000
15 -20.8360 2.00000
16 -20.7313 2.00000
17 -20.6679 2.00000
18 -20.6156 2.00000
19 -20.6007 2.00000
20 -20.5558 2.00000
21 -20.5488 2.00000
22 -20.2781 2.00000
23 -15.8279 2.00000
24 -12.2299 2.00000
25 -11.5548 2.00000
26 -11.2418 2.00000
27 -11.1525 2.00000
28 -10.8571 2.00000
29 -10.8177 2.00000
30 -10.6014 2.00000
31 -10.5350 2.00000
32 -10.3276 2.00000
33 -10.3077 2.00000
34 -10.2009 2.00000
35 -10.1869 2.00000
36 -10.1066 2.00000
37 -10.0852 2.00000
38 -9.9700 2.00000
39 -9.9135 2.00000
40 -9.9040 2.00000
41 -9.6242 2.00000
42 -9.5626 2.00000
43 -9.5034 2.00000
44 -9.4829 2.00000
45 -9.3726 2.00000
46 -9.2784 2.00000
47 -9.2223 2.00000
48 -9.0317 2.00000
49 -8.9577 2.00000
50 -8.7564 2.00000
51 -8.7244 2.00000
52 -8.6022 2.00000
53 -8.5459 2.00000
54 -8.3928 2.00000
55 -8.2606 2.00000
56 -7.9997 2.00000
57 -7.9838 2.00000
58 -7.8679 2.00000
59 -7.6799 2.00000
60 -7.6624 2.00000
61 -7.5625 2.00000
62 -7.5083 2.00000
63 -7.4919 2.00000
64 -7.3852 2.00000
65 -7.1798 2.00000
66 -7.0390 2.00000
67 -6.9945 2.00000
68 -6.9233 2.00000
69 -6.8835 2.00000
70 -6.8344 2.00000
71 -6.7979 2.00000
72 -6.7440 2.00000
73 -6.7103 2.00000
74 -6.5996 2.00000
75 -6.5453 2.00000
76 -6.4423 2.00000
77 -6.3728 2.00000
78 -6.2315 2.00000
79 -6.2005 2.00000
80 -6.1273 2.00000
81 -6.0158 2.00000
82 -5.8549 2.00000
83 -5.7561 2.00000
84 -5.7022 2.00000
85 -5.6855 2.00000
86 -5.6114 2.00000
87 -5.5898 2.00000
88 -5.5399 2.00000
89 -5.5239 2.00000
90 -5.4683 2.00000
91 -5.4375 2.00000
92 -5.2358 2.00000
93 -5.1976 2.00000
94 -5.1282 2.00000
95 -5.0648 2.00000
96 -4.9733 2.00000
97 -4.8857 2.00000
98 -4.8756 2.00000
99 -4.8702 2.00000
100 -4.8667 2.00000
101 -4.7467 2.00000
102 -4.6948 2.00000
103 -4.6563 2.00000
104 -4.6060 2.00000
105 -4.5902 2.00000
106 -4.5659 2.00000
107 -4.5245 2.00000
108 -4.5044 2.00000
109 -4.4858 2.00000
110 -4.4686 2.00000
111 -4.4214 2.00000
112 -4.3422 2.00000
113 -4.3235 2.00000
114 -4.3095 2.00000
115 -4.2457 2.00000
116 -4.2177 2.00000
117 -4.2055 2.00000
118 -4.1317 2.00000
119 -4.0572 2.00000
120 -3.9804 2.00000
121 -3.9743 2.00000
122 -3.9429 2.00000
123 -3.9250 2.00000
124 -3.8607 2.00000
125 -3.7205 2.00000
126 -3.6681 2.00000
127 -3.5965 2.00000
128 -3.5827 2.00000
129 -3.5661 2.00000
130 -3.4934 2.00000
131 -3.4120 2.00000
132 -3.3701 2.00000
133 -3.3540 2.00000
134 -3.3126 2.00000
135 -3.3037 2.00000
136 -3.0606 2.00000
137 -3.0285 2.00000
138 -2.5259 2.00000
139 -2.5142 2.00000
140 -2.5053 2.00000
141 -2.3664 2.00000
142 -2.3152 2.00000
143 -2.3088 2.00000
144 -2.2656 2.00000
145 -2.2252 2.00000
146 -2.2050 2.00000
147 -2.1991 2.00000
148 -2.1566 2.00000
149 -2.1202 2.00000
150 -2.1092 2.00000
151 -2.0853 2.00000
152 -2.0591 2.00000
153 -1.9488 2.00000
154 -1.9187 2.00000
155 -1.8308 2.00000
156 -1.8162 2.00000
157 -1.7008 2.00000
158 -1.6311 2.00000
159 -1.5066 2.00000
160 -1.3166 2.00024
161 -1.0295 2.05369
162 -0.8266 1.74370
163 -0.6785 0.61066
164 -0.5069 -0.06478
165 0.4389 -0.00000
166 0.7603 -0.00000
167 0.7667 -0.00000
168 0.8213 -0.00000
169 0.8347 -0.00000
170 0.8383 -0.00000
171 1.0152 -0.00000
172 1.0401 -0.00000
173 1.0884 -0.00000
174 1.1114 -0.00000
175 1.1638 -0.00000
176 1.3176 -0.00000
177 1.3389 -0.00000
178 1.4972 -0.00000
179 1.6843 -0.00000
180 1.7263 -0.00000
181 1.8235 -0.00000
182 1.8347 -0.00000
183 2.1917 -0.00000
184 2.2000 -0.00000
185 2.2652 -0.00000
186 2.3517 -0.00000
187 2.3802 -0.00000
188 2.4074 -0.00000
189 2.5258 -0.00000
190 2.5587 -0.00000
191 2.5924 -0.00000
192 2.6109 -0.00000
193 2.6526 -0.00000
194 2.6881 -0.00000
195 2.7225 -0.00000
196 2.9261 -0.00000
197 2.9367 -0.00000
198 2.9879 -0.00000
199 3.1113 -0.00000
200 3.2265 -0.00000
201 3.2860 -0.00000
202 3.3045 -0.00000
203 3.3204 -0.00000
204 3.3406 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2184 2.00000
2 -24.9720 2.00000
3 -24.6758 2.00000
4 -24.3046 2.00000
5 -23.4769 2.00000
6 -22.3830 2.00000
7 -21.4300 2.00000
8 -21.4263 2.00000
9 -21.3958 2.00000
10 -21.3930 2.00000
11 -21.2695 2.00000
12 -21.2435 2.00000
13 -20.7368 2.00000
14 -20.7333 2.00000
15 -20.7229 2.00000
16 -20.6984 2.00000
17 -20.6938 2.00000
18 -20.6787 2.00000
19 -20.6007 2.00000
20 -20.5519 2.00000
21 -20.4526 2.00000
22 -20.4195 2.00000
23 -15.8270 2.00000
24 -11.7058 2.00000
25 -11.6924 2.00000
26 -11.0824 2.00000
27 -11.0712 2.00000
28 -10.8838 2.00000
29 -10.8188 2.00000
30 -10.6970 2.00000
31 -10.6845 2.00000
32 -10.6583 2.00000
33 -10.5285 2.00000
34 -10.4365 2.00000
35 -10.4088 2.00000
36 -10.2552 2.00000
37 -10.1725 2.00000
38 -10.1563 2.00000
39 -10.1402 2.00000
40 -9.6930 2.00000
41 -9.6136 2.00000
42 -9.5776 2.00000
43 -9.4638 2.00000
44 -9.4361 2.00000
45 -9.3381 2.00000
46 -9.2684 2.00000
47 -9.2628 2.00000
48 -9.2532 2.00000
49 -9.1820 2.00000
50 -8.6731 2.00000
51 -8.5522 2.00000
52 -8.5479 2.00000
53 -8.3266 2.00000
54 -8.3163 2.00000
55 -8.2508 2.00000
56 -8.1707 2.00000
57 -7.9723 2.00000
58 -7.8196 2.00000
59 -7.7059 2.00000
60 -7.4203 2.00000
61 -7.4061 2.00000
62 -7.3804 2.00000
63 -7.3309 2.00000
64 -7.2699 2.00000
65 -7.2270 2.00000
66 -7.1603 2.00000
67 -6.9852 2.00000
68 -6.8575 2.00000
69 -6.7576 2.00000
70 -6.7194 2.00000
71 -6.5365 2.00000
72 -6.5153 2.00000
73 -6.3688 2.00000
74 -6.3546 2.00000
75 -6.2442 2.00000
76 -6.0728 2.00000
77 -5.9310 2.00000
78 -5.9110 2.00000
79 -5.8661 2.00000
80 -5.8192 2.00000
81 -5.8015 2.00000
82 -5.7609 2.00000
83 -5.7017 2.00000
84 -5.6589 2.00000
85 -5.5779 2.00000
86 -5.5490 2.00000
87 -5.4318 2.00000
88 -5.3615 2.00000
89 -5.3408 2.00000
90 -5.3096 2.00000
91 -5.2694 2.00000
92 -5.2446 2.00000
93 -5.2373 2.00000
94 -5.1645 2.00000
95 -5.1200 2.00000
96 -5.0557 2.00000
97 -5.0452 2.00000
98 -5.0258 2.00000
99 -4.9021 2.00000
100 -4.8782 2.00000
101 -4.8620 2.00000
102 -4.8179 2.00000
103 -4.7881 2.00000
104 -4.7789 2.00000
105 -4.7515 2.00000
106 -4.6489 2.00000
107 -4.5860 2.00000
108 -4.5424 2.00000
109 -4.4906 2.00000
110 -4.4684 2.00000
111 -4.4289 2.00000
112 -4.3945 2.00000
113 -4.3739 2.00000
114 -4.3147 2.00000
115 -4.3105 2.00000
116 -4.2590 2.00000
117 -4.2036 2.00000
118 -4.1665 2.00000
119 -4.1421 2.00000
120 -4.0924 2.00000
121 -4.0765 2.00000
122 -3.9460 2.00000
123 -3.9021 2.00000
124 -3.8238 2.00000
125 -3.7901 2.00000
126 -3.7729 2.00000
127 -3.7540 2.00000
128 -3.7103 2.00000
129 -3.6914 2.00000
130 -3.6607 2.00000
131 -3.5465 2.00000
132 -3.5008 2.00000
133 -3.3063 2.00000
134 -3.2463 2.00000
135 -3.2273 2.00000
136 -3.2111 2.00000
137 -3.1345 2.00000
138 -3.1113 2.00000
139 -2.9709 2.00000
140 -2.9515 2.00000
141 -2.9382 2.00000
142 -2.8961 2.00000
143 -2.7793 2.00000
144 -2.7742 2.00000
145 -2.5504 2.00000
146 -2.4888 2.00000
147 -2.3949 2.00000
148 -2.3107 2.00000
149 -2.2751 2.00000
150 -2.2071 2.00000
151 -2.1989 2.00000
152 -2.0873 2.00000
153 -2.0868 2.00000
154 -2.0364 2.00000
155 -2.0144 2.00000
156 -1.9085 2.00000
157 -1.9055 2.00000
158 -1.7917 2.00000
159 -1.7797 2.00000
160 -1.7275 2.00000
161 -1.6980 2.00000
162 -1.5744 2.00000
163 -1.5695 2.00000
164 -0.6818 0.63629
165 0.5054 -0.00000
166 0.5131 -0.00000
167 0.9756 -0.00000
168 0.9814 -0.00000
169 1.6129 -0.00000
170 1.6810 -0.00000
171 1.7467 -0.00000
172 1.7518 -0.00000
173 1.7680 -0.00000
174 1.7892 -0.00000
175 1.9140 -0.00000
176 1.9236 -0.00000
177 2.1098 -0.00000
178 2.1240 -0.00000
179 2.3075 -0.00000
180 2.3380 -0.00000
181 2.3736 -0.00000
182 2.3937 -0.00000
183 2.4908 -0.00000
184 2.4955 -0.00000
185 2.5071 -0.00000
186 2.5227 -0.00000
187 2.5329 -0.00000
188 2.5473 -0.00000
189 2.7206 -0.00000
190 2.7240 -0.00000
191 2.7638 -0.00000
192 2.7851 -0.00000
193 2.9406 -0.00000
194 2.9719 -0.00000
195 3.4437 -0.00000
196 3.4623 -0.00000
197 3.5428 -0.00000
198 3.5514 -0.00000
199 3.6063 -0.00000
200 3.6282 -0.00000
201 3.6464 -0.00000
202 3.6537 -0.00000
203 3.7437 -0.00000
204 3.8159 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2198 2.00000
2 -24.9707 2.00000
3 -24.6755 2.00000
4 -24.3053 2.00000
5 -23.4771 2.00000
6 -22.3835 2.00000
7 -21.5704 2.00000
8 -21.5585 2.00000
9 -21.4299 2.00000
10 -21.0550 2.00000
11 -21.0534 2.00000
12 -21.0521 2.00000
13 -21.0503 2.00000
14 -20.8490 2.00000
15 -20.8358 2.00000
16 -20.7356 2.00000
17 -20.6673 2.00000
18 -20.5979 2.00000
19 -20.5919 2.00000
20 -20.5778 2.00000
21 -20.5456 2.00000
22 -20.2797 2.00000
23 -15.8279 2.00000
24 -11.9833 2.00000
25 -11.9480 2.00000
26 -11.3481 2.00000
27 -11.3064 2.00000
28 -10.7539 2.00000
29 -10.6602 2.00000
30 -10.4018 2.00000
31 -10.2841 2.00000
32 -10.2051 2.00000
33 -10.2041 2.00000
34 -10.1593 2.00000
35 -10.0873 2.00000
36 -10.0682 2.00000
37 -10.0316 2.00000
38 -10.0064 2.00000
39 -9.9529 2.00000
40 -9.9240 2.00000
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42 -9.6420 2.00000
43 -9.5868 2.00000
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50 -8.7615 2.00000
51 -8.6674 2.00000
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55 -8.1494 2.00000
56 -8.1386 2.00000
57 -8.1231 2.00000
58 -7.9302 2.00000
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60 -7.6033 2.00000
61 -7.5807 2.00000
62 -7.4217 2.00000
63 -7.3738 2.00000
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66 -6.9230 2.00000
67 -6.8787 2.00000
68 -6.8061 2.00000
69 -6.7480 2.00000
70 -6.7199 2.00000
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72 -6.7061 2.00000
73 -6.6751 2.00000
74 -6.6277 2.00000
75 -6.5137 2.00000
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78 -6.2658 2.00000
79 -6.2219 2.00000
80 -6.0931 2.00000
81 -6.0068 2.00000
82 -5.9936 2.00000
83 -5.8757 2.00000
84 -5.7686 2.00000
85 -5.7147 2.00000
86 -5.6233 2.00000
87 -5.5526 2.00000
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90 -5.3253 2.00000
91 -5.3119 2.00000
92 -5.2978 2.00000
93 -5.2948 2.00000
94 -5.2821 2.00000
95 -5.2377 2.00000
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soft charge-density along one line, 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 29745.04247-35420.90081 29296.61318 124.29483 35.67866 73.47568
Hartree 34162.44228-29080.30984 33234.63990 51.26183 35.25204 52.87218
E(xc) -1328.32856 -1329.77716 -1327.57658 0.33777 -0.09325 -0.06383
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n-local 893.40596 906.16888 909.81430 -0.59040 0.33991 2.44886
augment -22.83889 -20.00557 -24.68814 -0.46417 0.14408 1.07951
Kinetic 4570.35827 4548.24507 4500.10687 -3.82290 4.63050 0.20583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7244596 -18.7363716 -16.5598664 -1.7717940 -0.4183207 -1.0198847
in kB -3.5988911 -14.2725659 -12.6145973 -1.3496768 -0.3186588 -0.7769045
external PRESSURE = -10.1620181 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.506E+02 -.445E+03 -.143E+02 0.725E+02 0.467E+03 0.202E+02 -.219E+02 -.217E+02 -.599E+01 0.692E-04 -.409E-02 -.951E-03
0.259E+02 0.626E+03 0.501E+02 -.496E+02 -.648E+03 -.565E+02 0.236E+02 0.211E+02 0.635E+01 0.967E-04 0.283E-02 -.489E-03
0.262E+02 0.627E+03 -.498E+02 -.500E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.652E+01 0.895E-04 0.207E-02 -.571E-05
-.403E+02 -.449E+03 0.682E+01 0.626E+02 0.471E+03 -.139E+02 -.223E+02 -.213E+02 0.714E+01 0.148E-03 -.439E-02 -.598E-03
-.105E+02 -.198E+03 -.216E+02 0.974E+01 0.193E+03 0.472E+01 0.723E+00 0.508E+01 0.168E+02 0.138E-02 -.741E-02 0.275E-02
0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.645E+01 0.366E-04 0.214E-02 0.187E-03
0.261E+02 0.624E+03 -.506E+02 -.498E+02 -.644E+03 0.566E+02 0.237E+02 0.207E+02 -.599E+01 0.805E-05 0.282E-02 0.308E-03
0.408E+02 -.857E+02 0.316E+02 -.459E+02 0.866E+02 -.361E+02 0.510E+01 -.958E+00 0.449E+01 -.945E-05 -.669E-03 -.128E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.797E+00 -.468E+01 0.888E-04 0.462E-03 0.360E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.531E+01 0.854E+00 0.470E+01 0.940E-04 0.317E-03 -.563E-04
0.415E+02 -.846E+02 -.281E+02 -.465E+02 0.856E+02 0.325E+02 0.511E+01 -.105E+01 -.438E+01 0.124E-03 -.684E-03 -.194E-03
0.344E+02 -.104E+03 0.255E+02 -.377E+02 0.109E+03 -.313E+02 0.328E+01 -.464E+01 0.585E+01 -.293E-03 -.848E-03 0.129E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.431E-05 0.328E-03 0.214E-04
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.528E+01 0.878E+00 0.464E+01 -.419E-04 0.469E-03 0.458E-04
-.329E+02 -.119E+03 0.259E+02 0.379E+02 0.125E+03 -.265E+02 -.512E+01 -.614E+01 0.563E+00 -.193E-03 -.113E-02 -.268E-04
0.363E+02 -.814E+02 0.308E+02 -.414E+02 0.822E+02 -.352E+02 0.506E+01 -.817E+00 0.444E+01 -.935E-05 -.677E-03 -.129E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.826E+00 -.469E+01 0.435E-04 0.459E-03 0.146E-05
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.864E+00 0.470E+01 0.952E-04 0.317E-03 -.654E-04
0.349E+02 -.847E+02 -.336E+02 -.400E+02 0.857E+02 0.381E+02 0.504E+01 -.993E+00 -.452E+01 0.493E-04 -.702E-03 -.141E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.934E-04 0.320E-03 0.922E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.831E+00 0.466E+01 -.542E-04 0.468E-03 0.549E-04
0.463E+01 -.567E+02 -.257E+01 -.447E+01 0.502E+02 0.209E+01 -.207E+00 0.690E+01 0.617E+00 -.207E-03 0.151E-02 0.284E-03
0.545E+02 -.548E+03 -.101E+03 -.615E+02 0.561E+03 0.105E+03 0.675E+01 -.127E+02 -.367E+01 -.240E-02 -.102E-02 0.229E-02
-.220E+03 -.797E+03 -.742E+02 0.264E+03 0.813E+03 0.664E+02 -.446E+02 -.160E+02 0.767E+01 0.424E-02 -.360E-02 0.253E-02
0.902E+02 -.802E+03 0.360E+03 -.100E+03 0.815E+03 -.405E+03 0.101E+02 -.131E+02 0.443E+02 -.269E-02 -.355E-02 -.423E-02
0.475E+02 -.800E+03 -.334E+03 -.596E+02 0.817E+03 0.378E+03 0.120E+02 -.167E+02 -.439E+02 0.108E-02 -.319E-02 0.552E-02
0.199E+03 -.749E+03 -.163E+02 -.232E+03 0.758E+03 0.283E+02 0.328E+02 -.983E+01 -.121E+02 -.359E-02 -.460E-02 -.121E-02
0.250E+02 -.838E+03 -.440E+02 -.265E+02 0.886E+03 0.482E+02 0.144E+01 -.474E+02 -.423E+01 -.507E-03 0.516E-02 0.865E-03
-.228E+03 -.804E+03 0.265E+03 0.248E+03 0.814E+03 -.274E+03 -.202E+02 -.111E+02 0.908E+01 0.432E-02 -.138E-02 -.965E-02
-----------------------------------------------------------------------------------------------
-.771E+02 0.538E+02 0.389E+02 0.853E-13 0.114E-12 0.114E-12 0.772E+02 -.537E+02 -.388E+02 0.533E-03 -.635E-01 -.214E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50655 7.79131 0.68013 0.001318 -0.005285 0.018741
6.51084 9.75607 4.81696 0.012918 -0.000697 0.010093
0.75867 7.78436 2.08803 0.005042 0.006180 -0.006456
0.75838 9.71202 3.44156 0.013551 -0.000229 -0.001322
6.57021 13.71879 4.74122 0.030481 0.035926 -0.013084
0.79689 13.62113 3.32777 0.034173 0.053117 0.055605
6.49994 11.62072 0.71608 0.055172 -0.002722 0.003039
6.47870 5.81791 4.79142 -0.002579 -0.006387 -0.005612
0.76312 11.61567 2.08631 0.031251 0.021612 0.059116
0.72991 5.79911 3.40113 -0.000647 -0.006378 0.005499
2.59429 16.73606 5.63137 0.205279 0.263094 -0.069393
6.51006 7.79958 6.12179 -0.002210 0.003600 0.011446
6.50926 9.73278 10.17848 0.003925 -0.017705 -0.007936
0.76093 7.82407 7.52405 0.006028 0.017508 -0.018556
0.76654 9.80935 8.81099 0.008816 0.041096 -0.024505
6.51978 13.60302 10.29209 -0.046734 0.023329 -0.039125
0.77195 13.72892 8.92656 0.060811 0.127464 0.069858
6.52050 11.75625 6.07908 0.007613 -0.029155 0.069487
6.47885 5.79924 10.21505 -0.002455 -0.006560 -0.004005
0.76736 11.80272 7.49742 0.009521 0.020442 -0.024825
0.73257 5.82616 8.83174 -0.000296 -0.007876 0.010575
2.67522 7.79103 0.68096 -0.000800 0.004835 0.015444
2.67909 9.75502 4.80804 -0.018166 0.090974 0.048051
4.59132 7.79483 2.08800 -0.001950 -0.010639 -0.016250
4.59929 9.71787 3.44758 -0.010811 0.020495 -0.011233
2.72056 13.72863 4.70886 -0.004150 -0.391475 -0.278968
4.64755 13.67189 3.36296 0.031347 -0.047408 -0.029614
2.70080 11.62038 0.73500 -0.016672 -0.036347 0.016591
2.64566 5.81195 4.78945 0.002352 0.004517 -0.008267
4.61146 11.64797 2.13069 0.001138 -0.000381 -0.018836
4.56261 5.80872 3.40209 0.001339 -0.014977 0.009095
2.67323 7.79566 6.11955 0.004059 0.047563 0.004647
2.68516 9.73704 10.18516 0.000833 -0.014340 -0.010243
4.59116 7.80983 7.51648 -0.003379 -0.003775 -0.012856
4.59682 9.78666 8.80234 -0.007901 -0.011555 0.021836
2.68233 13.59538 10.31346 0.038046 -0.006801 -0.013980
4.59064 13.67391 8.92264 -0.002524 0.011415 0.054324
2.68702 11.76393 6.08723 -0.001507 0.091963 0.011965
2.64812 5.79894 10.21639 0.003318 -0.007721 -0.005378
4.60610 11.76729 7.49706 -0.030734 0.002278 -0.046911
4.56302 5.81719 8.82958 -0.000722 -0.007598 0.007887
4.58694 16.71638 8.06322 0.034134 -0.149058 0.178639
2.77693 15.10897 5.57257 0.087202 -0.111229 0.311809
0.85978 14.93206 2.27677 -0.023980 -0.010047 -0.016994
2.56312 4.50881 5.85914 0.001986 0.014810 -0.001301
0.64482 4.48848 2.34058 0.002698 0.002780 0.003264
2.79006 14.91917 0.50366 -0.019476 -0.024855 0.025133
0.97137 15.27490 8.41293 0.144120 -0.108194 -0.082097
2.56196 4.49279 0.44480 0.002106 0.005353 -0.002773
0.64750 4.54255 7.73925 0.001514 0.004903 0.002815
6.60806 15.00493 5.78720 0.084774 -0.048228 -0.000263
4.70859 14.96959 2.29911 0.019173 -0.002237 -0.046012
6.39284 4.51676 5.86319 0.000904 0.002727 -0.003907
4.47949 4.49937 2.33993 0.000090 0.001845 0.000204
6.60360 14.93626 0.47437 -0.020640 0.011021 0.044179
4.57564 15.08528 8.07296 -0.003024 -0.054082 -0.023781
6.39435 4.49320 0.44337 0.001746 0.004488 -0.003670
4.47788 4.52849 7.74321 0.002287 0.001939 0.001668
0.09548 15.03681 1.62470 -0.004013 -0.018895 0.009901
7.15293 4.43587 6.51593 0.001371 -0.001701 0.000403
1.40349 4.40046 1.68872 0.001056 -0.001387 -0.002177
2.01822 15.03764 1.14678 0.020672 0.024217 -0.002045
0.55944 15.80257 7.70024 -0.055258 -0.105626 0.059759
7.15268 4.40400 1.09572 0.000848 -0.001546 -0.000586
1.41005 4.44982 7.09089 0.001544 -0.001114 -0.002197
7.25277 15.74013 5.69370 -0.110789 0.032312 -0.114822
3.94060 15.05444 1.64444 0.001701 0.005608 0.037952
3.32230 4.42416 6.51207 0.003829 0.002433 0.000236
5.23773 4.40974 1.68770 0.000975 0.000010 -0.001376
5.84644 15.04651 1.13478 -0.016038 0.017340 -0.001932
3.32071 4.40627 1.09688 0.000332 -0.001691 0.000544
5.23911 4.44250 7.09226 0.003115 -0.005012 -0.003107
3.35911 19.02012 7.08151 -0.049339 0.445457 0.134926
3.44786 17.38097 6.97747 -0.247808 0.324061 0.482342
6.08124 17.19364 7.80217 0.025220 0.066104 -0.138784
2.23826 17.15903 4.13593 -0.120261 0.348016 -0.354802
4.20027 17.22764 9.51822 -0.071255 0.030439 0.183435
1.03381 16.90103 6.21109 0.129046 -0.118738 -0.053497
3.32833 19.99527 7.16815 -0.008270 -0.203574 -0.032655
4.35389 17.51057 5.30641 -0.236385 -0.630045 -0.424372
-----------------------------------------------------------------------------------
total drift: 0.065182 0.004586 0.092469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2371555750 eV
energy without entropy= -445.1969963897 energy(sigma->0) = -445.22376918
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.922 0.163 1.789
6 0.710 0.923 0.152 1.784
7 0.726 0.941 0.060 1.727
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 0.604 0.912 0.474 1.991
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.701
16 0.712 0.925 0.152 1.790
17 0.705 0.916 0.171 1.792
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.922 0.176 1.802
27 0.711 0.922 0.152 1.785
28 0.726 0.942 0.059 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.712 0.925 0.153 1.790
37 0.705 0.914 0.167 1.786
38 0.725 0.912 0.054 1.692
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.962 0.495 2.085
43 1.236 2.983 0.005 4.223
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.241 2.952 0.009 4.202
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.940 0.010 4.194
52 1.247 2.935 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 2.974 0.005 4.215
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 0.136 0.006 0.000 0.142
63 0.145 0.006 0.000 0.151
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 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.133 0.007 0.000 0.140
74 1.026 2.038 0.008 3.072
75 1.474 3.752 0.006 5.232
76 1.474 3.756 0.006 5.236
77 1.475 3.750 0.006 5.230
78 1.471 3.751 0.004 5.226
79 1.471 3.743 0.007 5.221
80 1.493 3.634 0.003 5.130
--------------------------------------------------
tot 61.82 110.37 5.03 177.21
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 805.353
User time (sec): 803.362
System time (sec): 1.992
Elapsed time (sec): 805.495
Maximum memory used (kb): 1586032.
Average memory used (kb): N/A
Minor page faults: 178661
Major page faults: 0
Voluntary context switches: 8814