Stage_1/DOS OUTCAR.out output for 1004: Bi2WO6_1_001_HSE06
Status:
terminated
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.11 12:26:28
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = Bi2WO6_1_001_HSE06
LORBIT = 10
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-08
VOSKOWN = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = All
TIME = 0.4
LMAXFOCK = 4
NKREDX = 2
NKREDY = 2
NKREDZ = 2
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 2.310
VDW_A1 = 0.383
VDW_A2 = 5.685
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 480
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.46 1.30 0.73
NEDOS = 2000
NPAR = 96
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Bi_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE W_sv 04Sep2015
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Bi_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0065 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Bi2WO6_1_001_HSE06
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 0.511 0.225 0.291- 46 2.10 45 2.11 41 2.29
2 0.239 0.475 0.291- 57 2.10 34 2.11 30 2.29
3 0.989 0.324 0.042- 48 2.10 47 2.12 40 2.29 25 2.61
4 0.261 0.074 0.042- 59 2.10 36 2.12 27 2.29 26 2.61
5 0.011 0.225 0.291- 34 2.10 33 2.11 29 2.29
6 0.739 0.475 0.291- 69 2.10 46 2.11 42 2.29
7 0.489 0.324 0.042- 36 2.10 35 2.12 28 2.29 37 2.61
8 0.761 0.074 0.042- 71 2.10 48 2.12 39 2.29 38 2.61
9 0.511 0.725 0.291- 70 2.10 69 2.11 65 2.29
10 0.239 0.975 0.291- 33 2.10 58 2.11 54 2.29
11 0.989 0.824 0.042- 72 2.10 71 2.12 64 2.29 49 2.61
12 0.261 0.574 0.042- 35 2.10 60 2.12 51 2.29 50 2.61
13 0.011 0.725 0.291- 58 2.10 57 2.11 53 2.29
14 0.739 0.975 0.291- 45 2.10 70 2.11 66 2.29
15 0.489 0.824 0.042- 60 2.10 59 2.12 52 2.29 61 2.61
16 0.761 0.574 0.042- 47 2.10 72 2.12 63 2.29 62 2.61
17 0.264 0.269 0.168- 26 1.79 32 1.82 30 1.83 28 1.86 27 2.43
18 0.486 0.019 0.168- 61 1.79 55 1.82 41 1.83 27 1.86 52 2.43
19 0.764 0.269 0.168- 38 1.79 44 1.82 42 1.83 40 1.86 39 2.43
20 0.986 0.019 0.168- 49 1.79 67 1.82 29 1.83 39 1.86 64 2.43
21 0.264 0.769 0.168- 50 1.79 56 1.82 54 1.83 52 1.86 51 2.43
22 0.486 0.519 0.168- 37 1.79 31 1.82 65 1.83 51 1.86 28 2.43
23 0.764 0.769 0.168- 62 1.79 68 1.82 66 1.83 64 1.86 63 2.43
24 0.986 0.519 0.168- 25 1.79 43 1.82 53 1.83 63 1.86 40 2.43
25 0.088 0.482 0.112- 24 1.79 3 2.61
26 0.162 0.232 0.112- 17 1.79 4 2.61
27 0.352 0.080 0.128- 18 1.86 4 2.29 17 2.43
28 0.398 0.330 0.128- 17 1.86 7 2.29 22 2.43
29 0.057 0.151 0.205- 20 1.83 5 2.29
30 0.193 0.401 0.205- 17 1.83 2 2.29
31 0.445 0.418 0.225- 22 1.82
32 0.305 0.168 0.225- 17 1.82
33 0.065 0.045 0.316- 10 2.10 5 2.11
34 0.185 0.295 0.316- 5 2.10 2 2.11
35 0.310 0.391 0.020- 12 2.10 7 2.12
36 0.440 0.141 0.020- 7 2.10 4 2.12
37 0.588 0.482 0.112- 22 1.79 7 2.61
38 0.662 0.232 0.112- 19 1.79 8 2.61
39 0.852 0.080 0.128- 20 1.86 8 2.29 19 2.43
40 0.898 0.330 0.128- 19 1.86 3 2.29 24 2.43
41 0.557 0.151 0.205- 18 1.83 1 2.29
42 0.693 0.401 0.205- 19 1.83 6 2.29
43 0.945 0.418 0.225- 24 1.82
44 0.805 0.168 0.225- 19 1.82
45 0.565 0.045 0.316- 14 2.10 1 2.11
46 0.685 0.295 0.316- 1 2.10 6 2.11
47 0.810 0.391 0.020- 16 2.10 3 2.12
48 0.940 0.141 0.020- 3 2.10 8 2.12
49 0.088 0.982 0.112- 20 1.79 11 2.61
50 0.162 0.732 0.112- 21 1.79 12 2.61
51 0.352 0.580 0.128- 22 1.86 12 2.29 21 2.43
52 0.398 0.830 0.128- 21 1.86 15 2.29 18 2.43
53 0.057 0.651 0.205- 24 1.83 13 2.29
54 0.193 0.901 0.205- 21 1.83 10 2.29
55 0.445 0.918 0.225- 18 1.82
56 0.305 0.668 0.225- 21 1.82
57 0.065 0.545 0.316- 2 2.10 13 2.11
58 0.185 0.795 0.316- 13 2.10 10 2.11
59 0.310 0.891 0.020- 4 2.10 15 2.12
60 0.440 0.641 0.020- 15 2.10 12 2.12
61 0.588 0.982 0.112- 18 1.79 15 2.61
62 0.662 0.732 0.112- 23 1.79 16 2.61
63 0.852 0.580 0.128- 24 1.86 16 2.29 23 2.43
64 0.898 0.830 0.128- 23 1.86 11 2.29 20 2.43
65 0.557 0.651 0.205- 22 1.83 9 2.29
66 0.693 0.901 0.205- 23 1.83 14 2.29
67 0.945 0.918 0.225- 20 1.82
68 0.805 0.668 0.225- 23 1.82
69 0.565 0.545 0.316- 6 2.10 9 2.11
70 0.685 0.795 0.316- 9 2.10 14 2.11
71 0.810 0.891 0.020- 8 2.10 11 2.12
72 0.940 0.641 0.020- 11 2.10 16 2.12
LATTYP: Found a simple orthorhombic cell.
ALAT = 10.7450000000
B/A-ratio = 1.0048580735
C/A-ratio = 2.2393113076
Lattice vectors:
A1 = ( 0.0000000000, -10.7450000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
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 following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
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 overall 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 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1395.7527
direct lattice vectors reciprocal lattice vectors
0.000000000 -5.372500000 0.000000000 0.000000000 -0.186133085 0.000000000
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
5.372500000 10.797200000 24.061400000 0.186133085 0.092616604 0.041560341
position of ions in fractional coordinates (direct lattice)
0.550079860 0.511071440 0.291483260
0.050115060 0.238924060 0.291482540
0.352494560 0.988605140 0.042428880
0.852523080 0.261368250 0.042403340
0.550126040 0.011064690 0.291467810
0.050123720 0.738936100 0.291468720
0.352533220 0.488615060 0.042409890
0.852493160 0.761390770 0.042417670
0.461557140 0.264046420 0.167969390
0.961522480 0.485953580 0.167984650
0.461780980 0.764198520 0.167963220
0.961671740 0.985818920 0.167958510
0.036494340 0.088108210 0.111718230
0.536490800 0.161880890 0.111698120
0.839322600 0.351592320 0.128313560
0.339369640 0.398358770 0.128330090
0.698906660 0.056656870 0.204815630
0.198977540 0.193359740 0.204814680
0.164742960 0.444775070 0.225470860
0.664785320 0.305247780 0.225465470
0.910700660 0.065247480 0.315878960
0.410701760 0.184760810 0.315883280
0.217095320 0.310441840 0.020278660
0.717078880 0.439551200 0.020283160
0.036502560 0.588109250 0.111699790
0.536507620 0.661873200 0.111697890
0.839249000 0.851567420 0.128324400
0.339244120 0.898375370 0.128340560
0.698948580 0.556662050 0.204806620
0.198901080 0.693350910 0.204824470
0.164706960 0.944753300 0.225452460
0.664737160 0.805258600 0.225438550
0.910718980 0.565251020 0.315880870
0.410685920 0.684764590 0.315875750
0.217100640 0.810452350 0.020274240
0.717089860 0.939548000 0.020275830
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 17
10 18
11 19
12 20
13 49
14 26
15 27
16 28
17 29
18 30
19 31
20 32
21 33
22 34
23 35
24 36
25 61
26 38
27 39
28 40
29 41
30 42
31 43
32 44
33 45
34 46
35 47
36 48
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 4 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.023154151 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.023266636 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 0.020780171 0.000000000 0.000000000 0.500000000
Length of vectors
0.023154151 0.023266636 0.020780171
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 20 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.250000 0.000000 2.000000
0.250000 0.250000 0.000000 2.000000
-0.250000 0.250000 0.000000 2.000000
0.500000 0.250000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.250000 0.500000 0.000000 2.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.250000 0.500000 2.000000
0.250000 0.250000 0.500000 2.000000
-0.250000 0.250000 0.500000 2.000000
0.500000 0.250000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.250000 0.500000 0.500000 2.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.023154 0.000000 0.000000 2.000000
0.046308 0.000000 0.000000 1.000000
0.000000 0.023267 0.000000 2.000000
0.023154 0.023267 0.000000 2.000000
-0.023154 0.023267 0.000000 2.000000
0.046308 0.023267 0.000000 2.000000
0.000000 0.046533 0.000000 1.000000
0.023154 0.046533 0.000000 2.000000
0.046308 0.046533 0.000000 1.000000
0.000000 0.000000 0.020780 1.000000
0.023154 0.000000 0.020780 2.000000
0.046308 0.000000 0.020780 1.000000
0.000000 0.023267 0.020780 2.000000
0.023154 0.023267 0.020780 2.000000
-0.023154 0.023267 0.020780 2.000000
0.046308 0.023267 0.020780 2.000000
0.000000 0.046533 0.020780 1.000000
0.023154 0.046533 0.020780 2.000000
0.046308 0.046533 0.020780 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 32 k-points in 1st BZ
the following 32 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03125000 1 t-inv F
0.250000 0.000000 0.000000 0.03125000 2 t-inv F
0.500000 0.000000 0.000000 0.03125000 3 t-inv F
0.000000 0.250000 0.000000 0.03125000 4 t-inv F
0.250000 0.250000 0.000000 0.03125000 5 t-inv F
-0.250000 0.250000 0.000000 0.03125000 6 t-inv F
0.500000 0.250000 0.000000 0.03125000 7 t-inv F
0.000000 0.500000 0.000000 0.03125000 8 t-inv F
0.250000 0.500000 0.000000 0.03125000 9 t-inv F
0.500000 0.500000 0.000000 0.03125000 10 t-inv F
0.000000 0.000000 0.500000 0.03125000 11 t-inv F
0.250000 0.000000 0.500000 0.03125000 12 t-inv F
0.500000 0.000000 0.500000 0.03125000 13 t-inv F
0.000000 0.250000 0.500000 0.03125000 14 t-inv F
0.250000 0.250000 0.500000 0.03125000 15 t-inv F
-0.250000 0.250000 0.500000 0.03125000 16 t-inv F
0.500000 0.250000 0.500000 0.03125000 17 t-inv F
0.000000 0.500000 0.500000 0.03125000 18 t-inv F
0.250000 0.500000 0.500000 0.03125000 19 t-inv F
0.500000 0.500000 0.500000 0.03125000 20 t-inv F
-0.250000 0.000000 0.000000 0.03125000 2 t-inv T
0.000000 -0.250000 0.000000 0.03125000 4 t-inv T
-0.250000 -0.250000 0.000000 0.03125000 5 t-inv T
0.250000 -0.250000 0.000000 0.03125000 6 t-inv T
-0.500000 -0.250000 0.000000 0.03125000 7 t-inv T
-0.250000 -0.500000 0.000000 0.03125000 9 t-inv T
-0.250000 0.000000 -0.500000 0.03125000 12 t-inv T
0.000000 -0.250000 -0.500000 0.03125000 14 t-inv T
-0.250000 -0.250000 -0.500000 0.03125000 15 t-inv T
0.250000 -0.250000 -0.500000 0.03125000 16 t-inv T
-0.500000 -0.250000 -0.500000 0.03125000 17 t-inv T
-0.250000 -0.500000 -0.500000 0.03125000 19 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 20 k-points in BZ NKDIM = 32 number of bands NBANDS= 480
number of dos NEDOS = 2000 number of ions NIONS = 72
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 349920
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 57434
dimension x,y,z NGX = 54 NGY = 54 NGZ = 120
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 240
support grid NGXF= 216 NGYF= 216 NGZF= 480
ions per type = 16 8 48
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.35, 8.29 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.63, 16.71, 16.58 a.u.
SYSTEM = Bi2WO6_1_001_HSE06
POSCAR = Bi2WO6_1_001_HSE06
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 2 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. 17.61 17.52 39.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-06 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 = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 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= -0.266E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 208.98183.85 16.00
Ionic Valenz
ZVAL = 15.00 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 640.0000 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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 58 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 = 0.52E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.77 261.64
Fermi-wavevector in a.u.,A,eV,Ry = 1.001971 1.893451 13.659525 1.003947
Thomas-Fermi vector in A = 2.134428
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 = 10 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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 2 reduce k-point grid by
NKREDY = 2 reduce k-point grid by
NKREDZ = 2 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
preconditioned conjugated gradient
perform sub-space diagonalisation
before 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 160
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.031
0.02315415 0.00000000 0.00000000 0.062
0.04630830 0.00000000 0.00000000 0.031
0.00000000 0.02326664 0.00000000 0.062
0.02315415 0.02326664 0.00000000 0.062
-0.02315415 0.02326664 0.00000000 0.062
0.04630830 0.02326664 0.00000000 0.062
0.00000000 0.04653327 0.00000000 0.031
0.02315415 0.04653327 0.00000000 0.062
0.04630830 0.04653327 0.00000000 0.031
0.00000000 0.00000000 0.02078017 0.031
0.02315415 0.00000000 0.02078017 0.062
0.04630830 0.00000000 0.02078017 0.031
0.00000000 0.02326664 0.02078017 0.062
0.02315415 0.02326664 0.02078017 0.062
-0.02315415 0.02326664 0.02078017 0.062
0.04630830 0.02326664 0.02078017 0.062
0.00000000 0.04653327 0.02078017 0.031
0.02315415 0.04653327 0.02078017 0.062
0.04630830 0.04653327 0.02078017 0.031
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.031
0.25000000 0.00000000 0.00000000 0.062
0.50000000 0.00000000 0.00000000 0.031
0.00000000 0.25000000 0.00000000 0.062
0.25000000 0.25000000 0.00000000 0.062
-0.25000000 0.25000000 0.00000000 0.062
0.50000000 0.25000000 0.00000000 0.062
0.00000000 0.50000000 0.00000000 0.031
0.25000000 0.50000000 0.00000000 0.062
0.50000000 0.50000000 0.00000000 0.031
0.00000000 0.00000000 0.50000000 0.031
0.25000000 0.00000000 0.50000000 0.062
0.50000000 0.00000000 0.50000000 0.031
0.00000000 0.25000000 0.50000000 0.062
0.25000000 0.25000000 0.50000000 0.062
-0.25000000 0.25000000 0.50000000 0.062
0.50000000 0.25000000 0.50000000 0.062
0.00000000 0.50000000 0.50000000 0.031
0.25000000 0.50000000 0.50000000 0.062
0.50000000 0.50000000 0.50000000 0.031
position of ions in fractional coordinates (direct lattice)
0.51107144 0.22496007 0.29148326
0.23892406 0.47494247 0.29148254
0.98860514 0.32375272 0.04242888
0.26136825 0.07373846 0.04240334
0.01106469 0.22493698 0.29146781
0.73893610 0.47493814 0.29146872
0.48861506 0.32373339 0.04240989
0.76139077 0.07375342 0.04241767
0.51107144 0.72496007 0.29148326
0.23892406 0.97494247 0.29148254
0.98860514 0.82375272 0.04242888
0.26136825 0.57373846 0.04240334
0.01106469 0.72493698 0.29146781
0.73893610 0.97493814 0.29146872
0.48861506 0.82373339 0.04240989
0.76139077 0.57375342 0.04241767
0.26404642 0.26922143 0.16796939
0.48595358 0.01923876 0.16798465
0.76419852 0.26910951 0.16796322
0.98581892 0.01916413 0.16795851
0.26404642 0.76922143 0.16796939
0.48595358 0.51923876 0.16798465
0.76419852 0.76910951 0.16796322
0.98581892 0.51916413 0.16795851
0.08810821 0.48175283 0.11171823
0.16188089 0.23175460 0.11169812
0.35159232 0.08033870 0.12831356
0.39835877 0.33031518 0.12833009
0.05665687 0.15054667 0.20481563
0.19335974 0.40051123 0.20481468
0.44477507 0.41762852 0.22547086
0.30524778 0.16760734 0.22546547
0.06524748 0.04464967 0.31587896
0.18476081 0.29464912 0.31588328
0.31044184 0.39145234 0.02027866
0.43955120 0.14146056 0.02028316
0.58810925 0.48174872 0.11169979
0.66187320 0.23174619 0.11169789
0.85156742 0.08037550 0.12832440
0.89837537 0.33037794 0.12834056
0.55666205 0.15052571 0.20480662
0.69335091 0.40054946 0.20482447
0.94475330 0.41764652 0.22545246
0.80525860 0.16763142 0.22543855
0.56525102 0.04464051 0.31588087
0.68476459 0.29465704 0.31587575
0.81045235 0.39144968 0.02027424
0.93954800 0.14145507 0.02027583
0.08810821 0.98175283 0.11171823
0.16188089 0.73175460 0.11169812
0.35159232 0.58033870 0.12831356
0.39835877 0.83031518 0.12833009
0.05665687 0.65054667 0.20481563
0.19335974 0.90051123 0.20481468
0.44477507 0.91762852 0.22547086
0.30524778 0.66760734 0.22546547
0.06524748 0.54464967 0.31587896
0.18476081 0.79464912 0.31588328
0.31044184 0.89145234 0.02027866
0.43955120 0.64146056 0.02028316
0.58810925 0.98174872 0.11169979
0.66187320 0.73174619 0.11169789
0.85156742 0.58037550 0.12832440
0.89837537 0.83037794 0.12834056
0.55666205 0.65052571 0.20480662
0.69335091 0.90054946 0.20482447
0.94475330 0.91764652 0.22545246
0.80525860 0.66763142 0.22543855
0.56525102 0.54464051 0.31588087
0.68476459 0.79465704 0.31587575
0.81045235 0.89144968 0.02027424
0.93954800 0.64145507 0.02027583
position of ions in cartesian coordinates (Angst):
5.51814055 2.41719595 7.01349531
2.57971086 5.10325684 7.01347799
10.67416742 3.47872298 1.02089825
2.82204527 0.79231975 1.02028373
0.11946767 2.41694785 7.01312356
7.97844086 5.10321031 7.01314546
5.27567453 3.47851528 1.02044133
8.22088842 0.79248050 1.02062852
5.51814055 7.78969595 7.01349531
2.57971086 10.47575684 7.01347799
10.67416742 8.85122298 1.02089825
2.82204527 6.16481975 1.02028373
0.11946767 7.78944785 7.01312356
7.97844086 10.47571031 7.01314546
5.27567453 8.85101528 1.02044133
8.22088842 6.16498050 1.02062852
2.85096201 2.89278427 4.04157868
5.24693799 0.20672048 4.04194586
8.25120426 2.89158168 4.04143022
10.64408404 0.20591858 4.04131689
2.85096201 8.26528427 4.04157868
5.24693799 5.57922048 4.04194586
8.25120426 8.26408168 4.04143022
10.64408404 5.57841858 4.04131689
0.95132197 5.17643416 2.68809702
1.74786035 2.49020318 2.68761314
3.79621260 0.86323933 3.08740389
4.30115931 3.54923661 3.08780163
0.61173556 1.61762397 4.92815080
2.08774378 4.30349317 4.92812794
4.80232539 4.48741845 5.42514455
3.29582133 1.80094087 5.42501486
0.70449009 0.47976070 7.60049001
1.99489942 3.16600479 7.60059395
3.35190263 4.20615539 0.48793295
4.74592222 1.51999372 0.48804123
6.34993319 5.17639000 2.68765333
7.14637732 2.49011281 2.68760761
9.19454375 0.86363475 3.08766472
9.69993854 3.54991097 3.08805355
6.01039149 1.61739875 4.92793401
7.48624845 4.30390395 4.92836350
10.20069033 4.48761186 5.42470182
8.69453816 1.80119961 5.42436713
6.10312831 0.47966228 7.60053597
7.39354023 3.16608989 7.60041277
8.75061611 4.20612681 0.48782660
10.14448767 1.51993473 0.48786486
0.95132197 10.54893416 2.68809702
1.74786035 7.86270318 2.68761314
3.79621260 6.23573933 3.08740389
4.30115931 8.92173661 3.08780163
0.61173556 6.99012397 4.92815080
2.08774378 9.67599317 4.92812794
4.80232539 9.85991845 5.42514455
3.29582133 7.17344087 5.42501486
0.70449009 5.85226070 7.60049001
1.99489942 8.53850479 7.60059395
3.35190263 9.57865539 0.48793295
4.74592222 6.89249372 0.48804123
6.34993319 10.54889000 2.68765333
7.14637732 7.86261281 2.68760761
9.19454375 6.23613475 3.08766472
9.69993854 8.92241097 3.08805355
6.01039149 6.98989875 4.92793401
7.48624845 9.67640395 4.92836350
10.20069033 9.86011186 5.42470182
8.69453816 7.17369961 5.42436713
6.10312831 5.85216228 7.60053597
7.39354023 8.53858989 7.60041277
8.75061611 9.57862681 0.48782660
10.14448767 6.89243473 0.48786486
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50743
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 50695
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 50744
k-point 4 : 0.0000 0.2500 0.0000 plane waves: 50711
k-point 5 : 0.2500 0.2500 0.0000 plane waves: 50704
k-point 6 : -0.2500 0.2500 0.0000 plane waves: 50704
k-point 7 : 0.5000 0.2500 0.0000 plane waves: 50726
k-point 8 : 0.0000 0.5000 0.0000 plane waves: 50700
k-point 9 : 0.2500 0.5000 0.0000 plane waves: 50706
k-point 10 : 0.5000 0.5000 0.0000 plane waves: 50644
k-point 11 : 0.0000 0.0000 0.5000 plane waves: 50738
k-point 12 : 0.2500 0.0000 0.5000 plane waves: 50754
k-point 13 : 0.5000 0.0000 0.5000 plane waves: 50728
k-point 14 : 0.0000 0.2500 0.5000 plane waves: 50766
k-point 15 : 0.2500 0.2500 0.5000 plane waves: 50740
k-point 16 : -0.2500 0.2500 0.5000 plane waves: 50740
k-point 17 : 0.5000 0.2500 0.5000 plane waves: 50668
k-point 18 : 0.0000 0.5000 0.5000 plane waves: 50696
k-point 19 : 0.2500 0.5000 0.5000 plane waves: 50652
k-point 20 : 0.5000 0.5000 0.5000 plane waves: 50656
maximum and minimum number of plane-waves per node : 4306 4126
maximum number of plane-waves: 50766
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 39
IXMIN= -18 IYMIN= -18 IZMIN= -39
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 72 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.357 (default was 1.086)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 1.478 (default was 1.182)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
real space projection operators:
total allocation : 8056.77 KBytes
max/ min on nodes : 918.94 423.67
Maximum index for augmentation-charges in exchange 261
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 596422. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 42301. kBytes
fftplans : 7539. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
HF : 129. kBytes
nonlr-proj: 3118. kBytes
wavefun : 505956. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 79
(NGX =108 NGY =108 NGZ =240)
gives a total of 96775 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2107 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.126
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6311550E+03 (-0.1657712E+01)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.7649027 magnetization 0.0000002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286937.79849506
-exchange EXHF = 1779.02471162
-V(xc)+E(xc) XCENC = 1983.74287352
PAW double counting = 78600.29958717 -77927.91051796
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11636.11736386
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -631.15496915 eV
energy without entropy = -631.15496915 energy(sigma->0) = -631.15496915
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1668922E+01 (-0.8053070E+00)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.6190569 magnetization 0.0000012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286959.00765737
-exchange EXHF = 1783.10582787
-V(xc)+E(xc) XCENC = 1985.41100149
PAW double counting = 79956.16246723 -79272.79870073
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11633.30106532
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -632.82389140 eV
energy without entropy = -632.82389140 energy(sigma->0) = -632.82389140
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8048967E+00 (-0.1461366E+00)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.5998049 magnetization 0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286914.63656630
-exchange EXHF = 1783.41777303
-V(xc)+E(xc) XCENC = 1983.65267505
PAW double counting = 80642.81598724 -79960.10533236
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11676.37756016
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -633.62878808 eV
energy without entropy = -633.62878808 energy(sigma->0) = -633.62878808
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1457194E+00 (-0.1283017E+00)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.6944022 magnetization 0.0000002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286925.46731036
-exchange EXHF = 1783.98180081
-V(xc)+E(xc) XCENC = 1983.77197612
PAW double counting = 80671.47306298 -79989.20209652
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11665.93617593
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -633.77450748 eV
energy without entropy = -633.77450748 energy(sigma->0) = -633.77450748
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
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eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1278425E+00 (-0.5783223E-01)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.8093523 magnetization 0.0000002
Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286954.88072791
-exchange EXHF = 1785.02727793
-V(xc)+E(xc) XCENC = 1984.45994412
PAW double counting = 80600.80549890 -79918.88353339
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11638.03504505
atomic energy EATOM = 66845.44081335
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free energy TOTEN = -633.90234997 eV
energy without entropy = -633.90234997 energy(sigma->0) = -633.90234997
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
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