iterations/neb0_image07_iter4_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 08:41:48
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 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.543 0.439- 51 1.64 6 2.37 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.37
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.656 0.520- 76 1.57 43 1.66 78 1.69 74 1.71 80 1.89
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 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.38 37 2.39
17 0.103 0.542 0.821- 48 1.56 16 2.38 36 2.39 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39
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- 32 2.35 25 2.35 4 2.36 38 2.36
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 0.351 0.539 0.435- 43 1.64 6 2.36 27 2.37 38 2.37
27 0.606 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.35 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 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39
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 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39
37 0.600 0.541 0.820- 56 1.64 36 2.38 40 2.38 16 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.596 0.661 0.742- 75 1.59 77 1.59 56 1.64 74 1.69
43 0.329 0.590 0.528- 26 1.64 11 1.66
44 0.113 0.590 0.209- 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 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.600 0.774- 63 0.97 17 1.56
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.867 0.592 0.535- 66 0.98 5 1.64
52 0.617 0.591 0.208- 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 1.02 16 1.68
56 0.594 0.597 0.743- 37 1.64 42 1.64
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 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 0.107- 47 1.01
63 0.085 0.627 0.712- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.533- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.433 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 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.445 0.746 0.645- 79 1.15
74 0.458 0.687 0.635- 42 1.69 11 1.71
75 0.794 0.679 0.722- 42 1.59
76 0.303 0.682 0.393- 11 1.57
77 0.545 0.680 0.877- 42 1.59
78 0.143 0.665 0.575- 11 1.69
79 0.434 0.791 0.663- 73 1.15
80 0.553 0.693 0.482- 11 1.89
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)
0.849145720 0.307743840 0.062550110
0.849770560 0.385307750 0.444312170
0.099049830 0.307497970 0.192519580
0.099366040 0.383471550 0.317719710
0.858928440 0.542529010 0.438517590
0.103047690 0.537568540 0.305443870
0.847298760 0.458941270 0.066406920
0.845522740 0.229837930 0.442177660
0.099204140 0.458547300 0.192130480
0.095326240 0.229081730 0.313785770
0.346840060 0.655530260 0.519993360
0.849694740 0.308133030 0.564913950
0.849385140 0.384425250 0.938914680
0.099355760 0.309211720 0.694491430
0.100352770 0.387745030 0.812942920
0.852240690 0.537454600 0.950290460
0.102882120 0.542457630 0.820938760
0.851178390 0.464354120 0.560746900
0.845505080 0.229077480 0.942545280
0.100824520 0.466040340 0.690885450
0.095660700 0.230210680 0.814970960
0.349177440 0.307764650 0.062688860
0.349941750 0.384668680 0.443610180
0.599249140 0.307928380 0.192501330
0.600244400 0.384005150 0.317789000
0.350558190 0.539495430 0.435055510
0.605998130 0.541927290 0.312704770
0.353224460 0.458709230 0.068350040
0.345209170 0.229499240 0.442075260
0.601628280 0.461085820 0.198913860
0.595401600 0.229476640 0.313929640
0.348751820 0.307711080 0.564730100
0.350912910 0.384534260 0.939458820
0.599111190 0.308491250 0.693437790
0.600071620 0.386559310 0.812031050
0.352817000 0.537039040 0.952702040
0.600081350 0.540973700 0.820010560
0.350921580 0.463109450 0.561214010
0.345625940 0.229103970 0.942707220
0.601088240 0.464748150 0.690836320
0.595504450 0.229834630 0.814762850
0.596330990 0.661479250 0.741679230
0.328561440 0.590244310 0.528424740
0.112828210 0.589664010 0.209341020
0.334464220 0.177994020 0.540544600
0.084229770 0.177343880 0.215976630
0.362911410 0.589456960 0.046622320
0.110647670 0.600455690 0.774113580
0.334478840 0.177576700 0.041057760
0.084677610 0.179584100 0.714106590
0.866831080 0.592240520 0.535133380
0.617248280 0.590651340 0.208193590
0.834258170 0.178459480 0.540987290
0.584635740 0.177809310 0.215896810
0.861997610 0.590059800 0.043840430
0.594457230 0.596638250 0.742604740
0.834524710 0.177559900 0.040920310
0.584401050 0.179011620 0.714457330
0.012820470 0.594128310 0.149493960
0.933437160 0.175185480 0.601183850
0.183194250 0.173808550 0.155828030
0.262892710 0.593971950 0.106895380
0.085191250 0.627113610 0.711970570
0.933456390 0.173989300 0.101116010
0.184117820 0.175836240 0.654241360
0.950801100 0.621391560 0.532698110
0.514762570 0.595128110 0.150463920
0.433447830 0.174670070 0.600844620
0.683598780 0.174217130 0.155747460
0.763020260 0.594032860 0.105488040
0.433494370 0.174072690 0.101192450
0.683706380 0.175536280 0.654387060
0.445273130 0.746413540 0.645361690
0.458365930 0.686970290 0.635346840
0.793838980 0.678761810 0.721710690
0.302918180 0.681921420 0.392735290
0.545103960 0.680404770 0.876930270
0.142629670 0.664692740 0.574951660
0.433775360 0.790984760 0.663282980
0.552613290 0.693141280 0.481773530
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)
0.84914572 0.30774384 0.06255011
0.84977056 0.38530775 0.44431217
0.09904983 0.30749797 0.19251958
0.09936604 0.38347155 0.31771971
0.85892844 0.54252901 0.43851759
0.10304769 0.53756854 0.30544387
0.84729876 0.45894127 0.06640692
0.84552274 0.22983793 0.44217766
0.09920414 0.45854730 0.19213048
0.09532624 0.22908173 0.31378577
0.34684006 0.65553026 0.51999336
0.84969474 0.30813303 0.56491395
0.84938514 0.38442525 0.93891468
0.09935576 0.30921172 0.69449143
0.10035277 0.38774503 0.81294292
0.85224069 0.53745460 0.95029046
0.10288212 0.54245763 0.82093876
0.85117839 0.46435412 0.56074690
0.84550508 0.22907748 0.94254528
0.10082452 0.46604034 0.69088545
0.09566070 0.23021068 0.81497096
0.34917744 0.30776465 0.06268886
0.34994175 0.38466868 0.44361018
0.59924914 0.30792838 0.19250133
0.60024440 0.38400515 0.31778900
0.35055819 0.53949543 0.43505551
0.60599813 0.54192729 0.31270477
0.35322446 0.45870923 0.06835004
0.34520917 0.22949924 0.44207526
0.60162828 0.46108582 0.19891386
0.59540160 0.22947664 0.31392964
0.34875182 0.30771108 0.56473010
0.35091291 0.38453426 0.93945882
0.59911119 0.30849125 0.69343779
0.60007162 0.38655931 0.81203105
0.35281700 0.53703904 0.95270204
0.60008135 0.54097370 0.82001056
0.35092158 0.46310945 0.56121401
0.34562594 0.22910397 0.94270722
0.60108824 0.46474815 0.69083632
0.59550445 0.22983463 0.81476285
0.59633099 0.66147925 0.74167923
0.32856144 0.59024431 0.52842474
0.11282821 0.58966401 0.20934102
0.33446422 0.17799402 0.54054460
0.08422977 0.17734388 0.21597663
0.36291141 0.58945696 0.04662232
0.11064767 0.60045569 0.77411358
0.33447884 0.17757670 0.04105776
0.08467761 0.17958410 0.71410659
0.86683108 0.59224052 0.53513338
0.61724828 0.59065134 0.20819359
0.83425817 0.17845948 0.54098729
0.58463574 0.17780931 0.21589681
0.86199761 0.59005980 0.04384043
0.59445723 0.59663825 0.74260474
0.83452471 0.17755990 0.04092031
0.58440105 0.17901162 0.71445733
0.01282047 0.59412831 0.14949396
0.93343716 0.17518548 0.60118385
0.18319425 0.17380855 0.15582803
0.26289271 0.59397195 0.10689538
0.08519125 0.62711361 0.71197057
0.93345639 0.17398930 0.10111601
0.18411782 0.17583624 0.65424136
0.95080110 0.62139156 0.53269811
0.51476257 0.59512811 0.15046392
0.43344783 0.17467007 0.60084462
0.68359878 0.17421713 0.15574746
0.76302026 0.59403286 0.10548804
0.43349437 0.17407269 0.10119245
0.68370638 0.17553628 0.65438706
0.44527313 0.74641354 0.64536169
0.45836593 0.68697029 0.63534684
0.79383898 0.67876181 0.72171069
0.30291818 0.68192142 0.39273529
0.54510396 0.68040477 0.87693027
0.14262967 0.66469274 0.57495166
0.43377536 0.79098476 0.66328298
0.55261329 0.69314128 0.48177353
position of ions in cartesian coordinates (Angst):
6.50708857 7.79398204 0.67787181
6.51187678 9.75838114 4.81512651
0.75902875 7.78775509 2.08638474
0.76145190 9.71187717 3.44321110
6.58205453 13.74019821 4.75232914
0.78966475 13.61456836 3.31017463
6.49293513 11.62323839 0.71966906
6.47932531 5.82092138 4.79199427
0.76021125 11.61326063 2.08216797
0.73049451 5.80176971 3.40057797
2.65787006 16.60209047 5.63530324
6.51129576 7.80383874 6.12211935
6.50892327 9.73603077 10.17526250
0.76137312 7.83115786 7.52638419
0.76901331 9.82010818 8.81007379
6.53080563 13.61168269 10.29854479
0.78839597 13.73839043 8.89672679
6.52266512 11.76032531 6.07695995
6.47918998 5.80166207 10.21460826
0.77262838 11.80303086 7.48730525
0.73305751 5.83036172 8.83205219
2.67578164 7.79450908 0.67937547
2.68163862 9.74219592 4.80751886
4.59210608 7.79865574 2.08618696
4.59973286 9.72539123 3.44396202
2.68636247 13.66336916 4.71480968
4.64382427 13.72495893 3.38886290
2.70679436 11.61736170 0.74072715
2.64537239 5.81234365 4.79088453
4.61033767 11.67755169 2.15568122
4.56262200 5.81177128 3.40213713
2.67252007 7.79315235 6.12012692
2.68908072 9.73879158 10.18115949
4.59104896 7.81291110 7.51496562
4.59840883 9.79007840 8.80019162
2.70367195 13.60115813 10.32467971
4.59848339 13.70080812 8.88666764
2.68914716 11.72880255 6.08202214
2.64856614 5.80233297 10.21636325
4.60619929 11.77030460 7.48677282
4.56341015 5.82083781 8.82979684
4.56974401 16.75275578 8.03777065
2.51779917 14.94864544 5.72667630
0.86461386 14.93394865 2.26868306
2.56303276 4.50791215 5.85802237
0.64546115 4.49144657 2.34059489
2.78102643 14.92870486 0.50525820
0.84790416 15.20726090 8.38927014
2.56314480 4.49734302 0.44495362
0.64889299 4.54818283 7.73895878
6.64261325 14.99920186 5.79937957
4.73003529 14.95895397 2.25624807
6.39300378 4.51970048 5.86281992
4.48012214 4.50323415 2.33972986
6.60557389 14.94397251 0.47511014
4.55538520 15.11057965 8.04780064
6.39504631 4.49691754 0.44346404
4.47832369 4.53368409 7.74275984
0.09824454 15.04701240 1.62010491
7.15302230 4.43678250 6.51518569
1.40383586 4.40191010 1.68874888
2.01457313 15.04305240 1.15845303
0.65282907 15.88240471 7.71581018
7.15316966 4.40648781 1.09582049
1.41091327 4.45326378 7.09018372
7.28608391 15.73748693 5.77298792
3.94467705 15.07233354 1.63061662
3.32155407 4.42372913 6.51150937
5.23848581 4.41225788 1.68787572
5.84710055 15.04459502 1.14320132
3.32191071 4.40859976 1.09664889
5.23931036 4.44566693 7.09176271
3.41217252 18.90381860 6.99395243
3.51250396 17.39834696 6.88541890
6.08326749 17.19045735 7.82136639
2.32129231 17.27047827 4.25617445
4.17718616 17.23206729 9.50352134
1.09298542 16.83414127 6.23090063
3.32406396 20.03263823 7.18817011
4.23473090 17.55463469 5.22110501
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2361
Maximum index for augmentation-charges 4214 (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) : 0.2107526E+04 (-0.1160357E+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 = 23711.52959444
-Hartree energ DENC = -37884.47144627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49539975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00536002
eigenvalues EBANDS = -530.10969904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2107.52584174 eV
energy without entropy = 2107.53120176 energy(sigma->0) = 2107.52762841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2244293E+04 (-0.2155712E+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 = 23711.52959444
-Hartree energ DENC = -37884.47144627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49539975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00989633
eigenvalues EBANDS = -2774.41747765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.76668052 eV
energy without entropy = -136.77657685 energy(sigma->0) = -136.76997929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3264216E+03 (-0.3213662E+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 = 23711.52959444
-Hartree energ DENC = -37884.47144627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49539975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01952104
eigenvalues EBANDS = -3100.80968720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.18830744 eV
energy without entropy = -463.16878640 energy(sigma->0) = -463.18180043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1291784E+02 (-0.1286788E+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 = 23711.52959444
-Hartree energ DENC = -37884.47144627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49539975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01892852
eigenvalues EBANDS = -3113.72812182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.10614954 eV
energy without entropy = -476.08722102 energy(sigma->0) = -476.09984003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4797642E+00 (-0.4795058E+00)
number of electron 325.9999841 magnetization
augmentation part 12.2608237 magnetization
Broyden mixing:
rms(total) = 0.43194E+01 rms(broyden)= 0.43161E+01
rms(prec ) = 0.45091E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -37884.47144627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49539975
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01892181
eigenvalues EBANDS = -3114.20789271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.58591372 eV
energy without entropy = -476.56699191 energy(sigma->0) = -476.57960645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2924051E+02 (-0.1480893E+02)
number of electron 325.9999835 magnetization
augmentation part 9.3581527 magnetization
Broyden mixing:
rms(total) = 0.27326E+01 rms(broyden)= 0.27297E+01
rms(prec ) = 0.27857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38290.20485328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06410650
PAW double counting = 19977.12626562 -19308.37241736
entropy T*S EENTRO = 0.01912139
eigenvalues EBANDS = -2699.38909477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.34540324 eV
energy without entropy = -447.36452464 energy(sigma->0) = -447.35177704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2847232E+01 (-0.2395322E+01)
number of electron 325.9999860 magnetization
augmentation part 8.9655755 magnetization
Broyden mixing:
rms(total) = 0.12272E+01 rms(broyden)= 0.12266E+01
rms(prec ) = 0.12542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38328.97864821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.68953674
PAW double counting = 26985.80715046 -26316.76170389
entropy T*S EENTRO = -0.04935295
eigenvalues EBANDS = -2661.61662226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49817145 eV
energy without entropy = -444.44881850 energy(sigma->0) = -444.48172047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3145005E+00 (-0.4632856E+00)
number of electron 325.9999842 magnetization
augmentation part 9.0483180 magnetization
Broyden mixing:
rms(total) = 0.68367E+00 rms(broyden)= 0.68214E+00
rms(prec ) = 0.72112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
1.6293 1.0963 0.7342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38338.20137788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94345398
PAW double counting = 31138.83739898 -30469.39087586
entropy T*S EENTRO = -0.00537395
eigenvalues EBANDS = -2654.77836486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18367095 eV
energy without entropy = -444.17829699 energy(sigma->0) = -444.18187963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1241753E+01 (-0.1627355E+01)
number of electron 325.9999874 magnetization
augmentation part 9.5578747 magnetization
Broyden mixing:
rms(total) = 0.89023E+00 rms(broyden)= 0.88314E+00
rms(prec ) = 0.10021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
2.2843 0.9472 0.9472 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38360.73021826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.88971982
PAW double counting = 33295.20024836 -32625.57686339
entropy T*S EENTRO = -0.01512209
eigenvalues EBANDS = -2635.60465667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42542357 eV
energy without entropy = -445.41030148 energy(sigma->0) = -445.42038288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) : 0.1498622E+01 (-0.1357035E+00)
number of electron 325.9999848 magnetization
augmentation part 9.1982772 magnetization
Broyden mixing:
rms(total) = 0.24340E+00 rms(broyden)= 0.23078E+00
rms(prec ) = 0.26011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.4244 0.9990 0.9990 0.8019 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38387.23053092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48847180
PAW double counting = 35071.12792819 -34401.79482570
entropy T*S EENTRO = -0.02692521
eigenvalues EBANDS = -2609.90238827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92680145 eV
energy without entropy = -443.89987625 energy(sigma->0) = -443.91782638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4163565E-01 (-0.6532012E-01)
number of electron 325.9999855 magnetization
augmentation part 9.2136414 magnetization
Broyden mixing:
rms(total) = 0.91192E-01 rms(broyden)= 0.90595E-01
rms(prec ) = 0.10106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
2.3792 1.0455 0.9548 0.9548 0.6251 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38395.27212476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15935615
PAW double counting = 35409.05262854 -34739.76907488
entropy T*S EENTRO = -0.05175819
eigenvalues EBANDS = -2602.49893260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96843710 eV
energy without entropy = -443.91667891 energy(sigma->0) = -443.95118437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8287254E-03 (-0.6897305E-02)
number of electron 325.9999852 magnetization
augmentation part 9.1814068 magnetization
Broyden mixing:
rms(total) = 0.87419E-01 rms(broyden)= 0.87055E-01
rms(prec ) = 0.93491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
2.1316 2.1316 0.8627 0.8627 0.7885 0.7885 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38393.42563087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14056726
PAW double counting = 35289.84935415 -34620.49681741
entropy T*S EENTRO = -0.03987543
eigenvalues EBANDS = -2604.40667471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96760838 eV
energy without entropy = -443.92773295 energy(sigma->0) = -443.95431657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.9363269E-02 (-0.6119783E-02)
number of electron 325.9999856 magnetization
augmentation part 9.2285309 magnetization
Broyden mixing:
rms(total) = 0.95860E-01 rms(broyden)= 0.95013E-01
rms(prec ) = 0.11032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.5915 2.5915 0.9385 0.9385 0.7786 0.6931 0.6931 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38393.20718157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17372351
PAW double counting = 35116.64054658 -34447.20603761
entropy T*S EENTRO = -0.05400471
eigenvalues EBANDS = -2604.73548648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97697164 eV
energy without entropy = -443.92296693 energy(sigma->0) = -443.95897007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1433479E-02 (-0.5420389E-02)
number of electron 325.9999852 magnetization
augmentation part 9.1835638 magnetization
Broyden mixing:
rms(total) = 0.64186E-01 rms(broyden)= 0.62763E-01
rms(prec ) = 0.71924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
2.5466 2.5466 0.9346 0.9346 0.8767 0.7842 0.7842 0.5265 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38391.88108839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21002325
PAW double counting = 34984.75219471 -34315.27430886
entropy T*S EENTRO = -0.03620749
eigenvalues EBANDS = -2606.15762003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97553817 eV
energy without entropy = -443.93933067 energy(sigma->0) = -443.96346900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1259789E-02 (-0.6713963E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2046552 magnetization
Broyden mixing:
rms(total) = 0.11832E-01 rms(broyden)= 0.11358E-01
rms(prec ) = 0.14968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.6028 2.6028 0.9677 0.9677 0.8780 0.8780 0.8567 0.7634 0.3050 0.5493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38391.94518414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23057494
PAW double counting = 34993.39085146 -34323.90796678
entropy T*S EENTRO = -0.04468033
eigenvalues EBANDS = -2606.10934218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97427838 eV
energy without entropy = -443.92959805 energy(sigma->0) = -443.95938493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2419634E-02 (-0.1989115E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2057746 magnetization
Broyden mixing:
rms(total) = 0.96852E-02 rms(broyden)= 0.96820E-02
rms(prec ) = 0.12783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
2.7379 2.4140 1.2631 1.0163 1.0163 0.9208 0.9208 0.7648 0.7648 0.3050
0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38391.63342822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25279837
PAW double counting = 34978.91287335 -34309.42336863
entropy T*S EENTRO = -0.04400786
eigenvalues EBANDS = -2606.45303367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97669801 eV
energy without entropy = -443.93269015 energy(sigma->0) = -443.96202872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1731402E-02 (-0.5215521E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2068391 magnetization
Broyden mixing:
rms(total) = 0.48840E-02 rms(broyden)= 0.48371E-02
rms(prec ) = 0.76831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
2.7661 2.3350 2.3350 1.0336 1.0336 1.0062 1.0062 0.7721 0.7721 0.7775
0.3050 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38391.37620838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27173264
PAW double counting = 34980.32313150 -34310.84004666
entropy T*S EENTRO = -0.04478203
eigenvalues EBANDS = -2606.72372512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97842941 eV
energy without entropy = -443.93364738 energy(sigma->0) = -443.96350207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2913330E-02 (-0.6701896E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2050538 magnetization
Broyden mixing:
rms(total) = 0.71634E-02 rms(broyden)= 0.71415E-02
rms(prec ) = 0.86449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
3.5954 2.3965 2.3965 1.0119 1.0119 1.1127 0.9683 0.9683 0.7565 0.7565
0.7892 0.3050 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38390.72569957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28078231
PAW double counting = 34978.21775804 -34308.74218270
entropy T*S EENTRO = -0.04388403
eigenvalues EBANDS = -2607.37958543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98134274 eV
energy without entropy = -443.93745871 energy(sigma->0) = -443.96671473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2139618E-02 (-0.7958484E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2098870 magnetization
Broyden mixing:
rms(total) = 0.78830E-02 rms(broyden)= 0.77810E-02
rms(prec ) = 0.90055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
3.6157 2.4410 2.1537 1.0249 1.0249 1.1337 1.0519 1.0519 0.3050 0.7573
0.7573 0.8417 0.5357 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38390.06491496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27672341
PAW double counting = 34961.54313375 -34292.06293732
entropy T*S EENTRO = -0.04547536
eigenvalues EBANDS = -2608.04148052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98348236 eV
energy without entropy = -443.93800700 energy(sigma->0) = -443.96832391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4461359E-03 (-0.1585104E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2088445 magnetization
Broyden mixing:
rms(total) = 0.32683E-02 rms(broyden)= 0.32468E-02
rms(prec ) = 0.37536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
4.3494 2.4283 2.2127 1.5450 1.1230 1.1230 1.0459 1.0459 0.8620 0.8620
0.3050 0.7342 0.7342 0.7719 0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38389.86773470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27385157
PAW double counting = 34964.63351509 -34295.15168298
entropy T*S EENTRO = -0.04471544
eigenvalues EBANDS = -2608.23863067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98392850 eV
energy without entropy = -443.93921306 energy(sigma->0) = -443.96902335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.9107199E-03 (-0.1326799E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2094759 magnetization
Broyden mixing:
rms(total) = 0.52453E-02 rms(broyden)= 0.52394E-02
rms(prec ) = 0.59714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
5.6882 2.8075 2.4530 1.7170 1.3002 0.9679 0.9679 1.0469 0.9341 0.9341
0.3050 0.7781 0.7781 0.7032 0.7032 0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38389.54129430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27406229
PAW double counting = 34973.51213681 -34304.03130123
entropy T*S EENTRO = -0.04512495
eigenvalues EBANDS = -2608.56478647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98483922 eV
energy without entropy = -443.93971426 energy(sigma->0) = -443.96979756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.4004364E-03 (-0.7773975E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2075192 magnetization
Broyden mixing:
rms(total) = 0.10404E-02 rms(broyden)= 0.91700E-03
rms(prec ) = 0.10817E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
6.2488 2.8951 2.4285 2.0470 0.9946 0.9946 0.3050 1.0521 1.0521 0.8983
0.8983 0.8591 0.8591 0.5302 0.7276 0.7276 0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38389.31799602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27350946
PAW double counting = 34980.55936771 -34311.08095001
entropy T*S EENTRO = -0.04446745
eigenvalues EBANDS = -2608.78617198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98523965 eV
energy without entropy = -443.94077220 energy(sigma->0) = -443.97041717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1276106E-03 (-0.2372476E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2073758 magnetization
Broyden mixing:
rms(total) = 0.75359E-03 rms(broyden)= 0.74808E-03
rms(prec ) = 0.86946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
6.6376 2.9724 2.3319 2.3319 1.1712 1.1712 0.9553 0.9553 1.1355 0.9927
0.9927 0.3050 0.7699 0.7699 0.5304 0.7356 0.6864 0.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38389.21636979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27171723
PAW double counting = 34980.70178816 -34311.22358728
entropy T*S EENTRO = -0.04447997
eigenvalues EBANDS = -2608.88590426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98536726 eV
energy without entropy = -443.94088730 energy(sigma->0) = -443.97054061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.8726058E-04 (-0.9702057E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2072914 magnetization
Broyden mixing:
rms(total) = 0.13400E-02 rms(broyden)= 0.13367E-02
rms(prec ) = 0.15351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
7.0991 2.8026 2.4429 2.4429 1.8340 0.9912 0.9912 0.3050 1.0403 1.0403
0.9526 0.9526 0.8694 0.8694 0.7601 0.7601 0.5301 0.7197 0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38389.12771338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27041962
PAW double counting = 34979.34201334 -34309.86348540
entropy T*S EENTRO = -0.04438790
eigenvalues EBANDS = -2608.97376945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98545452 eV
energy without entropy = -443.94106662 energy(sigma->0) = -443.97065856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5127364E-04 (-0.4719472E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2076484 magnetization
Broyden mixing:
rms(total) = 0.32170E-03 rms(broyden)= 0.30221E-03
rms(prec ) = 0.35018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
7.3817 3.0712 2.4628 2.4628 2.0154 1.2981 1.1141 1.1141 1.0095 1.0095
0.3050 0.9526 0.9526 0.8520 0.7730 0.7730 0.7836 0.7836 0.5301 0.6826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38389.06917669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27043014
PAW double counting = 34978.28203578 -34308.80330070
entropy T*S EENTRO = -0.04455382
eigenvalues EBANDS = -2609.03240915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98550580 eV
energy without entropy = -443.94095198 energy(sigma->0) = -443.97065452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3465839E-04 (-0.3437659E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2077285 magnetization
Broyden mixing:
rms(total) = 0.31430E-03 rms(broyden)= 0.31071E-03
rms(prec ) = 0.35974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
7.5365 3.3540 2.5159 2.3128 2.3128 1.5381 1.0454 1.0454 1.2179 1.0673
1.0673 0.9551 0.9551 0.3050 0.7788 0.7788 0.8486 0.7725 0.7725 0.5301
0.6846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38389.01346560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27001960
PAW double counting = 34978.80266900 -34309.32381526
entropy T*S EENTRO = -0.04458960
eigenvalues EBANDS = -2609.08782725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98554045 eV
energy without entropy = -443.94095086 energy(sigma->0) = -443.97067726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1610738E-04 (-0.1735301E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2076096 magnetization
Broyden mixing:
rms(total) = 0.18154E-03 rms(broyden)= 0.17907E-03
rms(prec ) = 0.19968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
7.6501 3.7117 2.6597 2.3871 1.8866 1.4046 1.4046 1.1554 1.1554 0.3050
0.9946 0.9946 0.9596 0.9596 0.9530 0.5301 0.7726 0.7726 0.8070 0.8070
0.7719 0.7144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38388.97622882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26979256
PAW double counting = 34978.87335890 -34309.39468583
entropy T*S EENTRO = -0.04454001
eigenvalues EBANDS = -2609.12472200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98555656 eV
energy without entropy = -443.94101655 energy(sigma->0) = -443.97070989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4710262E-05 (-0.4484595E-07)
number of electron 325.9999853 magnetization
augmentation part 9.2076096 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23711.52959444
-Hartree energ DENC = -38388.96179276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26976893
PAW double counting = 34978.64662516 -34309.16796134
entropy T*S EENTRO = -0.04454917
eigenvalues EBANDS = -2609.13912073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98556127 eV
energy without entropy = -443.94101211 energy(sigma->0) = -443.97071155
--------------------------------------------------------------------------------------------------------
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)
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6 -89.8702 7 -89.6169 8 -90.0744 9 -89.6212 10 -90.0670
11 -90.8254 12 -89.7025 13 -89.7607 14 -89.7292 15 -89.8364
16 -89.9342 17 -89.9722 18 -89.7399 19 -90.0608 20 -89.7673
21 -90.0747 22 -89.7303 23 -89.7765 24 -89.7326 25 -89.7312
26 -90.0273 27 -89.9830 28 -89.6142 29 -90.0780 30 -89.6599
31 -90.0719 32 -89.7062 33 -89.7626 34 -89.7147 35 -89.8054
36 -89.9345 37 -90.1529 38 -89.7737 39 -90.0607 40 -89.8013
41 -90.0737 42 -90.7308 43 -76.9034 44 -76.7346 45 -76.8619
46 -76.8608 47 -76.6813 48 -76.6750 49 -76.8620 50 -76.8662
51 -76.4944 52 -76.8241 53 -76.8556 54 -76.8624 55 -76.6896
56 -76.7881 57 -76.8635 58 -76.8579 59 -39.9294 60 -40.1702
61 -40.1981 62 -39.8335 63 -40.4628 64 -40.1951 65 -40.1709
66 -40.3035 67 -39.9631 68 -40.1802 69 -40.1960 70 -39.8282
71 -40.1965 72 -40.1648 73 -36.5604 74 -69.6169 75 -80.8819
76 -80.3772 77 -80.8194 78 -80.4637 79 -77.3027 80 -80.4651
E-fermi : -0.7101 XC(G=0): -5.5266 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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201 3.2452 -0.00000
202 3.2733 -0.00000
203 3.2835 -0.00000
204 3.3119 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.1901 2.00000
3 -24.7854 2.00000
4 -24.3697 2.00000
5 -23.8269 2.00000
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21 -20.5606 2.00000
22 -20.5261 2.00000
23 -16.2544 2.00000
24 -11.7436 2.00000
25 -11.7336 2.00000
26 -11.1959 2.00000
27 -11.1253 2.00000
28 -10.9866 2.00000
29 -10.8861 2.00000
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31 -10.7334 2.00000
32 -10.7191 2.00000
33 -10.6559 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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5 -23.8268 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29778.08534-35401.15428 29334.53283 176.03597 -58.94044 41.78778
Hartree 34200.83946-29050.33835 33238.38053 88.38865 -15.38769 41.86660
E(xc) -1328.54118 -1330.08594 -1327.83158 0.35372 -0.09360 -0.23034
Local -68246.33648 60185.22997-66788.81956 -261.01232 64.58243 -92.68769
n-local 890.64711 910.98828 911.26126 -0.16077 -1.50971 3.11219
augment -22.15340 -20.52081 -25.16581 -0.35967 0.67830 1.32256
Kinetic 4582.32012 4541.28796 4500.74494 -4.69315 9.77922 5.52787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5823782 -20.0365250 -12.3407312 -1.4475561 -0.8914980 0.6989727
in kB -0.4436308 -15.2629671 -9.4006408 -1.1026863 -0.6791050 0.5324475
external PRESSURE = -8.3690795 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.858E+00 -.470E+01 0.368E-05 -.578E-05 0.289E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.846E+00 0.466E+01 -.217E-04 0.141E-03 0.165E-04
0.215E+01 -.879E+02 -.459E+00 -.240E+01 0.883E+02 0.581E+00 -.196E+00 0.261E+01 0.549E+00 0.700E-05 -.475E-04 -.207E-04
0.352E+02 -.549E+03 -.102E+03 -.434E+02 0.562E+03 0.105E+03 0.759E+01 -.126E+02 -.192E+01 0.253E-03 -.168E-03 -.256E-03
-.219E+03 -.799E+03 -.725E+02 0.264E+03 0.814E+03 0.662E+02 -.451E+02 -.146E+02 0.612E+01 -.301E-03 -.181E-03 -.577E-03
0.114E+03 -.808E+03 0.383E+03 -.125E+03 0.832E+03 -.426E+03 0.879E+01 -.244E+02 0.412E+02 0.471E-03 -.348E-03 0.114E-02
0.528E+02 -.799E+03 -.333E+03 -.647E+02 0.815E+03 0.377E+03 0.118E+02 -.157E+02 -.446E+02 -.154E-03 -.379E-03 -.104E-02
0.209E+03 -.754E+03 -.210E+02 -.239E+03 0.766E+03 0.307E+02 0.297E+02 -.117E+02 -.946E+01 0.243E-03 0.179E-03 0.342E-03
0.265E+02 -.815E+03 -.506E+02 -.291E+02 0.847E+03 0.557E+02 0.293E+01 -.345E+02 -.573E+01 -.235E-04 -.124E-02 -.203E-03
-.259E+03 -.807E+03 0.272E+03 0.278E+03 0.822E+03 -.284E+03 -.170E+02 -.159E+02 0.121E+02 -.361E-04 -.260E-03 0.786E-03
-----------------------------------------------------------------------------------------------
-.102E+03 0.609E+02 0.377E+02 0.000E+00 -.102E-11 -.114E-12 0.102E+03 -.610E+02 -.376E+02 0.109E-02 0.425E-02 0.114E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50709 7.79398 0.67787 0.002438 0.001572 0.033015
6.51188 9.75838 4.81513 -0.002584 0.005428 0.008030
0.75903 7.78776 2.08638 0.004717 -0.000179 -0.025371
0.76145 9.71188 3.44321 -0.007678 0.009112 -0.008248
6.58205 13.74020 4.75233 0.043149 -0.267593 -0.336313
0.78966 13.61457 3.31017 -0.023675 -0.038668 0.139264
6.49294 11.62324 0.71967 0.002104 0.043754 0.005766
6.47933 5.82092 4.79199 -0.000402 -0.002670 -0.024129
0.76021 11.61326 2.08217 0.010258 0.005110 -0.012488
0.73049 5.80177 3.40058 -0.000979 -0.002070 0.022989
2.65787 16.60209 5.63530 -1.428382 0.929257 0.734784
6.51130 7.80384 6.12212 0.004355 -0.006420 0.026134
6.50892 9.73603 10.17526 -0.009604 0.009033 0.005400
0.76137 7.83116 7.52638 0.004126 0.005362 -0.029660
0.76901 9.82011 8.81007 0.001323 -0.003344 0.000219
6.53081 13.61168 10.29854 -0.023574 -0.093882 -0.155734
0.78840 13.73839 8.89673 -0.124319 -1.935148 0.929067
6.52267 11.76033 6.07696 -0.005231 -0.023670 0.006537
6.47919 5.80166 10.21461 0.005172 -0.005468 -0.016927
0.77263 11.80303 7.48731 -0.017406 0.012909 -0.014945
0.73306 5.83036 8.83205 0.001012 -0.005987 0.016748
2.67578 7.79451 0.67938 0.003558 0.002992 0.035148
2.68164 9.74220 4.80752 0.001124 0.016282 -0.022523
4.59211 7.79866 2.08619 0.000552 0.011444 -0.034163
4.59973 9.72539 3.44396 0.006535 0.015917 0.006918
2.68636 13.66337 4.71481 0.013576 -0.449316 -0.532313
4.64382 13.72496 3.38886 0.083625 -0.320490 0.049230
2.70679 11.61736 0.74073 0.003242 0.040167 0.010883
2.64537 5.81234 4.79088 0.003275 -0.002614 -0.032264
4.61034 11.67755 2.15568 -0.019491 -0.032650 0.003456
4.56262 5.81177 3.40214 0.005338 -0.006739 0.028981
2.67252 7.79315 6.12013 0.001626 0.011472 0.039143
2.68908 9.73879 10.18116 0.002098 0.005491 0.004569
4.59105 7.81291 7.51497 0.007129 0.001272 -0.031172
4.59841 9.79008 8.80019 -0.006435 0.010183 0.021784
2.70367 13.60116 10.32468 -0.056872 -0.075373 -0.169375
4.59848 13.70081 8.88667 0.033169 -0.183106 0.280016
2.68915 11.72880 6.08202 0.025730 -0.012540 0.049354
2.64857 5.80233 10.21636 0.003779 -0.008962 -0.019643
4.60620 11.77030 7.48677 -0.001199 0.016374 -0.011830
4.56341 5.82084 8.82980 0.001433 -0.004187 0.018852
4.56974 16.75276 8.03777 0.843940 -0.559735 0.752045
2.51780 14.94865 5.72668 1.076029 0.962561 -0.246099
0.86461 14.93395 2.26868 0.025215 0.032535 0.016144
2.56303 4.50791 5.85802 0.001000 0.003195 0.002658
0.64546 4.49145 2.34059 -0.001802 -0.001805 -0.004101
2.78103 14.92870 0.50526 0.051189 0.055444 0.032914
0.84790 15.20726 8.38927 0.268214 2.049530 -0.537777
2.56314 4.49734 0.44495 -0.002193 -0.003067 0.003346
0.64889 4.54818 7.73896 -0.002506 0.000953 -0.007019
6.64261 14.99920 5.79938 -0.148198 0.201384 0.249150
4.73004 14.95895 2.25625 -0.064847 0.191148 0.160189
6.39300 4.51970 5.86282 0.000016 -0.000759 0.001042
4.48012 4.50323 2.33973 -0.000867 0.001350 -0.002860
6.60557 14.94397 0.47511 0.011013 0.046274 0.028298
4.55539 15.11058 8.04780 -0.122552 0.190197 -0.158189
6.39505 4.49692 0.44346 -0.001904 -0.000375 0.002948
4.47832 4.53368 7.74276 -0.001364 -0.002598 -0.005336
0.09824 15.04701 1.62010 -0.011657 -0.018582 -0.001333
7.15302 4.43678 6.51519 0.002569 0.001618 -0.000297
1.40384 4.40191 1.68875 0.003638 0.000747 -0.000786
2.01457 15.04305 1.15845 -0.015887 -0.018166 -0.014275
0.65283 15.88240 7.71581 -0.000720 -0.017666 -0.256910
7.15317 4.40649 1.09582 0.003130 -0.000686 -0.001524
1.41091 4.45326 7.09018 0.001914 -0.000547 0.000937
7.28608 15.73749 5.77299 0.072055 0.074101 -0.163728
3.94468 15.07233 1.63062 -0.046774 -0.028754 -0.045111
3.32155 4.42373 6.51151 0.006094 0.000602 -0.000439
5.23849 4.41226 1.68788 0.002398 0.001120 -0.000640
5.84710 15.04460 1.14320 0.026611 -0.005119 -0.043464
3.32191 4.40860 1.09665 0.000609 0.002151 -0.000094
5.23931 4.44567 7.09176 0.003667 -0.002349 -0.000705
3.41217 18.90382 6.99395 -0.447965 3.030397 0.670775
3.51250 17.39835 6.88542 -0.648653 0.436338 1.556728
6.08327 17.19046 7.82137 0.057663 0.144273 -0.157199
2.32129 17.27048 4.25617 -1.315438 -0.389766 -1.854262
4.17719 17.23207 9.50352 -0.177789 0.101946 0.008067
1.09299 16.83414 6.23090 -0.205734 -0.018786 0.301801
3.32406 20.03264 7.18817 0.311774 -3.321660 -0.588532
4.23473 17.55463 5.22111 1.901501 -0.809498 -0.695550
-----------------------------------------------------------------------------------
total drift: 0.054840 -0.025742 0.090856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9855612726 eV
energy without entropy= -443.9410121054 energy(sigma->0) = -443.97071155
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.927 0.172 1.801
6 0.709 0.929 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.612 0.923 0.480 2.015
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.715 0.914 0.151 1.780
17 0.705 0.939 0.219 1.863
18 0.726 0.919 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.916 0.054 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.928 0.169 1.803
27 0.709 0.917 0.152 1.778
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.727 0.928 0.057 1.712
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.714 0.916 0.152 1.782
37 0.706 0.905 0.167 1.778
38 0.725 0.924 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.631 0.966 0.495 2.092
43 1.245 2.951 0.006 4.203
44 1.247 2.938 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.230 3.013 0.008 4.251
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.956 0.009 4.206
52 1.246 2.942 0.009 4.197
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.973 0.005 4.214
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 0.142 0.006 0.000 0.148
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.104 0.004 0.000 0.107
74 1.025 2.058 0.010 3.093
75 1.474 3.753 0.006 5.232
76 1.476 3.767 0.007 5.250
77 1.475 3.747 0.006 5.228
78 1.470 3.755 0.004 5.228
79 1.475 3.685 0.003 5.162
80 1.497 3.643 0.004 5.144
--------------------------------------------------
tot 61.79 110.44 5.08 177.32
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 796.083
User time (sec): 794.263
System time (sec): 1.820
Elapsed time (sec): 796.127
Maximum memory used (kb): 1597576.
Average memory used (kb): N/A
Minor page faults: 175487
Major page faults: 0
Voluntary context switches: 8528