mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 21:03:45 +01:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
1836 lines
65 KiB
Plaintext
1836 lines
65 KiB
Plaintext
vasp.5.3.3 18Dez12 (build Jan 22 2015 14:01:41) complex
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executed on gfortran date 2015.02.19 13:40:40
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running on 1 total cores
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distrk: each k-point on 1 cores, 1 groups
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distr: one band on NCORES_PER_BAND= 1 cores, 1 groups
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--------------------------------------------------------------------------------------------------------
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INCAR:
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POTCAR: PAW V_pv 07Sep2000
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POTCAR: PAW V_pv 07Sep2000
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VRHFIN =V: p6 d4 s1
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LEXCH = CA
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EATOM = 1323.7742 eV, 97.2947 Ry
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TITEL = PAW V_pv 07Sep2000
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.700 partial core radius
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POMASS = 50.941; ZVAL = 11.000 mass and valenz
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RCORE = 2.300 outmost cutoff radius
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RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
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ENMAX = 263.722; ENMIN = 197.791 eV
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RCLOC = 1.779 cutoff for local pot
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 598.473
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DEXC = 0.000
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RMAX = 2.359 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.430 radius for radial grids
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RDEPT = 1.700 core radius for aug-charge
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Atomic configuration
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8 entries
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n l j E occ.
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1 0 0.50 -5334.6266 2.0000
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2 0 0.50 -595.8619 2.0000
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2 1 1.50 -498.2253 6.0000
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3 0 0.50 -66.0397 2.0000
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3 1 1.50 -40.3980 6.0000
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3 2 2.50 -2.6339 4.0000
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4 0 0.50 -4.0393 1.0000
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4 3 2.50 -1.3606 0.0000
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Description
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l E TYP RCUT TYP RCUT
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1 -40.3979618 23 2.000
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1 5.4423304 23 2.000
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2 -2.6338670 23 2.300
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2 -1.2520253 23 2.300
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0 -4.0392529 23 2.300
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0 27.2116520 23 2.300
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 6
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number of lm-projection operators is LMMAX = 18
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PAW V_pv 07Sep2000 :
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energy of atom 1 EATOM=-1323.7742
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kinetic energy error for atom= 0.0058 (will be added to EATOM!!)
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POSCAR: V SF test
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positions in direct lattice
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velocities in cartesian coordinates
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No initial velocities read in
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exchange correlation table for LEXCH = 2
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.000 0.000 0.000-
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LATTYP: Found a body centered cubic cell.
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ALAT = 2.9878000000
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Lattice vectors:
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A1 = ( -1.4939000000, 1.4939000000, 1.4939000000)
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A2 = ( 1.4939000000, -1.4939000000, 1.4939000000)
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A3 = ( 1.4939000000, 1.4939000000, -1.4939000000)
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Analysis of symmetry for initial positions (statically):
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=====================================================================
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Subroutine PRICEL returns:
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Original cell was already a primitive cell.
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Routine SETGRP: Setting up the symmetry group for a
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body centered cubic supercell.
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Subroutine GETGRP returns: Found 48 space group operations
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(whereof 48 operations were pure point group operations)
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out of a pool of 48 trial point group operations.
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The static configuration has the point symmetry O_h .
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Analysis of symmetry for dynamics (positions and initial velocities):
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=====================================================================
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Subroutine PRICEL returns:
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Original cell was already a primitive cell.
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Routine SETGRP: Setting up the symmetry group for a
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body centered cubic supercell.
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Subroutine GETGRP returns: Found 48 space group operations
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(whereof 48 operations were pure point group operations)
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out of a pool of 48 trial point group operations.
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The dynamic configuration has the point symmetry O_h .
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irot : 1
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--------------------------------------------------------------------
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isymop: 1 0 0
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0 1 0
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0 0 1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 2
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 3
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isymop: 0 0 1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 4
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--------------------------------------------------------------------
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isymop: 0 0 -1
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-1 0 0
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0 -1 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 5
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isymop: 0 1 0
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0 0 1
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1 0 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 6
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isymop: 0 -1 0
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0 0 -1
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-1 0 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 7
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--------------------------------------------------------------------
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isymop: 0 1 0
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0 1 -1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 8
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1 -1 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 9
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isymop: 1 0 0
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1 -1 0
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1 0 -1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 10
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-1 1 0
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-1 0 1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 11
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 12
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1 0 -1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 13
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 14
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isymop: 0 -1 1
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-1 0 1
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0 0 1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 15
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0 -1 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 16
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0 1 -1
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0 1 0
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 17
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-1 1 0
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-1 0 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 18
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 19
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 20
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 21
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isymop: 0 -1 1
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0 0 1
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-1 0 1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 22
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isymop: 0 1 -1
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 23
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isymop: -1 1 0
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 24
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isymop: 1 -1 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 25
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isymop: 0 0 -1
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1 0 -1
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ptrans: 0.0000000 0.0000000 0.0000000
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isymop: 0 0 1
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 27
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isymop: 0 -1 0
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irot : 28
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isymop: 0 1 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 29
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irot : 32
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isymop: -1 1 0
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irot : 33
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isymop: -1 0 1
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 34
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irot : 35
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isymop: 0 1 -1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 36
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isymop: 0 -1 1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 37
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isymop: 1 0 -1
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0 0 -1
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0 1 -1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 38
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--------------------------------------------------------------------
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isymop: -1 0 1
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0 0 1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 39
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--------------------------------------------------------------------
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isymop: 0 -1 1
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0 -1 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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|
|
|
|
irot : 40
|
|
--------------------------------------------------------------------
|
|
isymop: 0 1 -1
|
|
0 1 0
|
|
-1 1 0
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
irot : 41
|
|
--------------------------------------------------------------------
|
|
isymop: -1 1 0
|
|
-1 0 0
|
|
-1 0 1
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
irot : 42
|
|
--------------------------------------------------------------------
|
|
isymop: 1 -1 0
|
|
1 0 0
|
|
1 0 -1
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
irot : 43
|
|
--------------------------------------------------------------------
|
|
isymop: -1 0 0
|
|
0 0 -1
|
|
0 -1 0
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
irot : 44
|
|
--------------------------------------------------------------------
|
|
isymop: 1 0 0
|
|
0 0 1
|
|
0 1 0
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
irot : 45
|
|
--------------------------------------------------------------------
|
|
isymop: 0 -1 0
|
|
-1 0 0
|
|
0 0 -1
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
irot : 46
|
|
--------------------------------------------------------------------
|
|
isymop: 0 1 0
|
|
1 0 0
|
|
0 0 1
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
irot : 47
|
|
--------------------------------------------------------------------
|
|
isymop: 0 0 -1
|
|
0 -1 0
|
|
-1 0 0
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
irot : 48
|
|
--------------------------------------------------------------------
|
|
isymop: 0 0 1
|
|
0 1 0
|
|
1 0 0
|
|
|
|
gtrans: 0.0000000 0.0000000 0.0000000
|
|
|
|
ptrans: 0.0000000 0.0000000 0.0000000
|
|
rotmap:
|
|
( 1-> 1)
|
|
|
|
|
|
KPOINTS: k-points
|
|
|
|
Automatic generation of k-mesh.
|
|
Space group operators:
|
|
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
|
|
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 -1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
|
|
4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
|
|
5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
|
|
6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
|
|
7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
|
|
8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
|
|
9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
|
|
10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
|
|
11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
|
|
14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
|
|
15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
|
|
16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
|
|
17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
|
|
18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
|
|
19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
|
|
20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
|
|
21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
|
|
24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
|
|
25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
|
|
26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
|
|
27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
|
|
28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
|
|
29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
|
|
32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
|
|
33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
|
|
34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
|
|
35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
|
|
38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
|
|
39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
|
|
42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
|
|
43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
|
|
44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
|
|
45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
|
|
46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
|
|
47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
|
|
48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
|
|
|
|
Subroutine IBZKPT returns following result:
|
|
===========================================
|
|
|
|
Found 4 irreducible k-points:
|
|
|
|
Following reciprocal coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.333333 0.000000 0.000000 12.000000
|
|
0.333333 0.333333 0.000000 8.000000
|
|
-0.333333 0.333333 0.333333 6.000000
|
|
|
|
Following cartesian coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.000000 0.333333 0.333333 12.000000
|
|
0.333333 0.333333 0.666667 8.000000
|
|
0.666667 -0.000000 -0.000000 6.000000
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Dimension of arrays:
|
|
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 9
|
|
number of dos NEDOS = 301 number of ions NIONS = 1
|
|
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
|
|
total plane-waves NPLWV = 8000
|
|
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 135207
|
|
dimension x,y,z NGX = 20 NGY = 20 NGZ = 20
|
|
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40
|
|
support grid NGXF= 80 NGYF= 80 NGZF= 80
|
|
ions per type = 1
|
|
NGX,Y,Z is equivalent to a cutoff of 12.85, 12.85, 12.85 a.u.
|
|
NGXF,Y,Z is equivalent to a cutoff of 25.70, 25.70, 25.70 a.u.
|
|
|
|
|
|
I would recommend the setting:
|
|
dimension x,y,z NGX = 19 NGY = 19 NGZ = 19
|
|
SYSTEM = V
|
|
POSCAR = V SF test
|
|
|
|
Startparameter for this run:
|
|
NWRITE = 2 write-flag & timer
|
|
PREC = accura normal or accurate (medium, high low for compatibility)
|
|
ISTART = 1 job : 0-new 1-cont 2-samecut
|
|
ICHARG = 1 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
|
|
METAGGA= F non-selfconsistent MetaGGA calc.
|
|
|
|
Electronic Relaxation 1
|
|
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 4.72 4.72 4.72*2*pi/ulx,y,z
|
|
ENINI = 500.0 initial cutoff
|
|
ENAUG = 598.5 eV augmentation charge cutoff
|
|
NELM = 100; NELMIN= 5; NELMDL= -5 # of ELM steps
|
|
EDIFF = 0.1E-05 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= 0 Vosko Wilk Nusair interpolation
|
|
ROPT = 0.00000
|
|
Ionic relaxation
|
|
EDIFFG = 0.1E-04 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 =****** mass= -0.153E-27a.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 = 50.94
|
|
Ionic Valenz
|
|
ZVAL = 11.00
|
|
Atomic Wigner-Seitz radii
|
|
RWIGS = -1.00
|
|
virtual crystal weights
|
|
VCA = 1.00
|
|
NELECT = 11.0000 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 = 2; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
|
|
|
|
Electronic relaxation 2 (details)
|
|
IALGO = 68 algorithm
|
|
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
LSUBROT= T 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 = 0.28E-07 absolut break condition
|
|
DEPER = 0.30 relativ break condition
|
|
|
|
TIME = 0.40 timestep for ELM
|
|
|
|
volume/ion in A,a.u. = 13.34 90.00
|
|
Fermi-wavevector in a.u.,A,eV,Ry = 1.535315 2.901325 32.071552 2.357193
|
|
Thomas-Fermi vector in A = 2.642121
|
|
|
|
Write flags
|
|
LWAVE = T write WAVECAR
|
|
LCHARG = T 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)
|
|
|
|
|
|
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 = 2 internal setting for exchange type
|
|
VOSKOWN= 0 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
|
|
|
|
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
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Static calculation
|
|
charge density and potential will be updated during run
|
|
non-spin polarized calculation
|
|
RMM-DIIS sequential band-by-band and
|
|
variant of blocked Davidson during initial phase
|
|
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 3
|
|
reciprocal scheme for non local part
|
|
use partial core corrections
|
|
calculate Harris-corrections to forces
|
|
(improved forces if not selfconsistent)
|
|
use of overlap-Matrix (Vanderbilt PP)
|
|
Methfessel and Paxton Order N= 2 SIGMA = 0.10
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
energy-cutoff : 500.00
|
|
volume of cell : 13.34
|
|
direct lattice vectors reciprocal lattice vectors
|
|
-1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424
|
|
1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424
|
|
1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000
|
|
|
|
length of vectors
|
|
2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394
|
|
|
|
|
|
|
|
old parameters found on file WAVECAR:
|
|
energy-cutoff : 500.00
|
|
volume of cell : 13.34
|
|
direct lattice vectors reciprocal lattice vectors
|
|
-1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424
|
|
1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424
|
|
1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000
|
|
|
|
length of vectors
|
|
|
|
|
|
k-points in units of 2pi/SCALE and weight: k-points
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.00000000 0.33333333 0.33333333 0.444
|
|
0.33333333 0.33333333 0.66666667 0.296
|
|
0.66666667 -0.00000000 -0.00000000 0.222
|
|
|
|
k-points in reciprocal lattice and weights: k-points
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.33333333 0.00000000 0.00000000 0.444
|
|
0.33333333 0.33333333 0.00000000 0.296
|
|
-0.33333333 0.33333333 0.33333333 0.222
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.00000000 0.00000000 0.00000000
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
0.00000000 0.00000000 0.00000000
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 321
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 350
|
|
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 333
|
|
k-point 4 : -0.3333 0.3333 0.3333 plane waves: 334
|
|
|
|
maximum and minimum number of plane-waves per node : 350 321
|
|
|
|
maximum number of plane-waves: 350
|
|
maximum index in each direction:
|
|
IXMAX= 5 IYMAX= 4 IZMAX= 4
|
|
IXMIN= -5 IYMIN= -5 IZMIN= -5
|
|
|
|
WARNING: aliasing errors must be expected set NGX to 22 to avoid them
|
|
NGY is ok and might be reduce to 20
|
|
NGZ is ok and might be reduce to 20
|
|
aliasing errors are usually negligible using standard VASP settings
|
|
and one can safely disregard these warnings
|
|
|
|
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 on root node 43541. kBytes
|
|
========================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 207. kBytes
|
|
fftplans : 9608. kBytes
|
|
grid : 3500. kBytes
|
|
one-center: 15. kBytes
|
|
wavefun : 211. kBytes
|
|
|
|
Broyden mixing: mesh for mixing (old mesh)
|
|
NGX = 9 NGY = 9 NGZ = 9
|
|
(NGX = 40 NGY = 40 NGZ = 40)
|
|
gives a total of 729 points
|
|
|
|
initial charge density was supplied:
|
|
number of electron 11.0000001 magnetization
|
|
keeping initial charge density in first step
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Maximum index for augmentation-charges 131019 (set IRDMAX)
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
First call to EWALD: gamma= 0.747
|
|
Maximum number of real-space cells 3x 3x 3
|
|
Maximum number of reciprocal cells 3x 3x 3
|
|
|
|
FEWALD executed in parallel
|
|
FEWALD: cpu time 0.02: real time 0.00
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.08: real time 0.01
|
|
SETDIJ: cpu time 0.43: real time 0.05
|
|
EDDAV: cpu time 0.28: real time 0.04
|
|
DOS: cpu time 0.00: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.80: real time 0.10
|
|
|
|
eigenvalue-minimisations : 72
|
|
total energy-change (2. order) :-0.3607050E+01 (-0.1329591E+03)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 11.0000001 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -255.69199547
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.52081228
|
|
PAW double counting = 1565.45123275 -1547.56812874
|
|
entropy T*S EENTRO = -0.00527157
|
|
eigenvalues EBANDS = -158.87611961
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -3.60704961 eV
|
|
|
|
energy without entropy = -3.60177804 energy(sigma->0) = -3.60573172
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
EDDAV: cpu time 0.28: real time 0.03
|
|
DOS: cpu time 0.00: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.28: real time 0.04
|
|
|
|
eigenvalue-minimisations : 73
|
|
total energy-change (2. order) :-0.6251543E+01 (-0.5022761E+01)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 11.0000001 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -255.69199547
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.52081228
|
|
PAW double counting = 1565.45123275 -1547.56812874
|
|
entropy T*S EENTRO = -0.00933688
|
|
eigenvalues EBANDS = -165.12359716
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -9.85859248 eV
|
|
|
|
energy without entropy = -9.84925560 energy(sigma->0) = -9.85625826
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
EDDAV: cpu time 0.24: real time 0.03
|
|
DOS: cpu time 0.00: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.25: real time 0.03
|
|
|
|
eigenvalue-minimisations : 63
|
|
total energy-change (2. order) :-0.1916239E+00 (-0.1867081E+00)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 11.0000001 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -255.69199547
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.52081228
|
|
PAW double counting = 1565.45123275 -1547.56812874
|
|
entropy T*S EENTRO = -0.00933676
|
|
eigenvalues EBANDS = -165.31522114
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -10.05021634 eV
|
|
|
|
energy without entropy = -10.04087958 energy(sigma->0) = -10.04788215
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
EDDAV: cpu time 0.22: real time 0.03
|
|
DOS: cpu time 0.00: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.22: real time 0.03
|
|
|
|
eigenvalue-minimisations : 63
|
|
total energy-change (2. order) :-0.6464665E-03 (-0.6462300E-03)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 11.0000001 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -255.69199547
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.52081228
|
|
PAW double counting = 1565.45123275 -1547.56812874
|
|
entropy T*S EENTRO = -0.00933676
|
|
eigenvalues EBANDS = -165.31586761
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -10.05086281 eV
|
|
|
|
energy without entropy = -10.04152605 energy(sigma->0) = -10.04852862
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
EDDAV: cpu time 0.19: real time 0.02
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 0.33: real time 0.04
|
|
MIXING: cpu time 0.01: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.54: real time 0.07
|
|
|
|
eigenvalue-minimisations : 62
|
|
total energy-change (2. order) :-0.4900846E-05 (-0.4901315E-05)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 4.5843479 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38931E+00 rms(broyden)= 0.38713E+00
|
|
rms(prec ) = 0.77935E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -255.69199547
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.52081228
|
|
PAW double counting = 1565.45123275 -1547.56812874
|
|
entropy T*S EENTRO = -0.00933676
|
|
eigenvalues EBANDS = -165.31587251
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -10.05086771 eV
|
|
|
|
energy without entropy = -10.04153095 energy(sigma->0) = -10.04853352
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.06: real time 0.01
|
|
SETDIJ: cpu time 0.30: real time 0.04
|
|
EDDIAG: cpu time 0.06: real time 0.01
|
|
RMM-DIIS: cpu time 0.25: real time 0.03
|
|
ORTHCH: cpu time 0.00: real time 0.00
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 0.32: real time 0.04
|
|
MIXING: cpu time 0.01: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 1.00: real time 0.13
|
|
|
|
eigenvalue-minimisations : 72
|
|
total energy-change (2. order) : 0.4542073E-01 (-0.1028885E-01)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 4.6333393 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32511E+00 rms(broyden)= 0.32500E+00
|
|
rms(prec ) = 0.44839E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8427
|
|
1.8427
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -251.49903640
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.31112760
|
|
PAW double counting = 1512.01533700 -1494.93514383
|
|
entropy T*S EENTRO = -0.00953603
|
|
eigenvalues EBANDS = -168.45061607
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -10.00544698 eV
|
|
|
|
energy without entropy = -9.99591095 energy(sigma->0) = -10.00306297
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.06: real time 0.01
|
|
SETDIJ: cpu time 0.30: real time 0.04
|
|
EDDIAG: cpu time 0.06: real time 0.01
|
|
RMM-DIIS: cpu time 0.20: real time 0.03
|
|
ORTHCH: cpu time 0.00: real time 0.00
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 0.32: real time 0.04
|
|
MIXING: cpu time 0.01: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.96: real time 0.12
|
|
|
|
eigenvalue-minimisations : 73
|
|
total energy-change (2. order) : 0.7787893E-02 (-0.2217404E-02)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 4.6454380 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13806E+00 rms(broyden)= 0.13805E+00
|
|
rms(prec ) = 0.17948E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7677
|
|
1.1386 2.3968
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -250.12922671
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.24893659
|
|
PAW double counting = 1442.02679998 -1425.54475140
|
|
entropy T*S EENTRO = -0.00854256
|
|
eigenvalues EBANDS = -169.15329574
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -9.99765908 eV
|
|
|
|
energy without entropy = -9.98911652 energy(sigma->0) = -9.99552344
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.06: real time 0.01
|
|
SETDIJ: cpu time 0.30: real time 0.04
|
|
EDDIAG: cpu time 0.06: real time 0.01
|
|
RMM-DIIS: cpu time 0.20: real time 0.03
|
|
ORTHCH: cpu time 0.00: real time 0.00
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 0.32: real time 0.04
|
|
MIXING: cpu time 0.01: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.96: real time 0.12
|
|
|
|
eigenvalue-minimisations : 72
|
|
total energy-change (2. order) : 0.1892672E-02 (-0.1258810E-03)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 4.6417685 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.59290E-02 rms(broyden)= 0.59288E-02
|
|
rms(prec ) = 0.11437E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5800
|
|
2.4981 1.1209 1.1209
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -250.12072559
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.25453040
|
|
PAW double counting = 1402.39780367 -1386.19164756
|
|
entropy T*S EENTRO = -0.00851326
|
|
eigenvalues EBANDS = -168.88963481
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -9.99576641 eV
|
|
|
|
energy without entropy = -9.98725315 energy(sigma->0) = -9.99363810
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.06: real time 0.01
|
|
SETDIJ: cpu time 0.30: real time 0.04
|
|
EDDIAG: cpu time 0.06: real time 0.01
|
|
RMM-DIIS: cpu time 0.22: real time 0.03
|
|
ORTHCH: cpu time 0.00: real time 0.00
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 0.32: real time 0.04
|
|
MIXING: cpu time 0.01: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.97: real time 0.12
|
|
|
|
eigenvalue-minimisations : 77
|
|
total energy-change (2. order) : 0.6248862E-05 (-0.4989408E-05)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 4.6422488 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20071E-02 rms(broyden)= 0.20069E-02
|
|
rms(prec ) = 0.30073E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8246
|
|
1.0381 1.1221 2.5086 2.6297
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -250.07203143
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.25270327
|
|
PAW double counting = 1400.68328469 -1384.48861981
|
|
entropy T*S EENTRO = -0.00844601
|
|
eigenvalues EBANDS = -168.92507162
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -9.99576016 eV
|
|
|
|
energy without entropy = -9.98731415 energy(sigma->0) = -9.99364866
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.06: real time 0.01
|
|
SETDIJ: cpu time 0.30: real time 0.04
|
|
EDDIAG: cpu time 0.06: real time 0.01
|
|
RMM-DIIS: cpu time 0.16: real time 0.02
|
|
ORTHCH: cpu time 0.00: real time 0.00
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 0.32: real time 0.04
|
|
MIXING: cpu time 0.01: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.91: real time 0.11
|
|
|
|
eigenvalue-minimisations : 55
|
|
total energy-change (2. order) :-0.2638173E-05 (-0.5987658E-06)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 4.6424864 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.97890E-03 rms(broyden)= 0.97843E-03
|
|
rms(prec ) = 0.15974E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6894
|
|
2.6464 2.5149 0.9584 1.1635 1.1635
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -250.08760088
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.25330069
|
|
PAW double counting = 1402.75339521 -1386.53753650
|
|
entropy T*S EENTRO = -0.00844322
|
|
eigenvalues EBANDS = -168.93129885
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -9.99576280 eV
|
|
|
|
energy without entropy = -9.98731958 energy(sigma->0) = -9.99365200
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.06: real time 0.01
|
|
SETDIJ: cpu time 0.30: real time 0.04
|
|
EDDIAG: cpu time 0.06: real time 0.01
|
|
RMM-DIIS: cpu time 0.12: real time 0.01
|
|
ORTHCH: cpu time 0.00: real time 0.00
|
|
DOS: cpu time 0.00: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 0.54: real time 0.07
|
|
|
|
eigenvalue-minimisations : 38
|
|
total energy-change (2. order) : 0.3651744E-06 (-0.1644459E-06)
|
|
number of electron 11.0000001 magnetization
|
|
augmentation part 4.6424864 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 101.92704955
|
|
Ewald energy TEWEN = -1061.13304792
|
|
-1/2 Hartree DENC = -250.10153291
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 28.25398425
|
|
PAW double counting = 1402.64345375 -1386.42726146
|
|
entropy T*S EENTRO = -0.00845882
|
|
eigenvalues EBANDS = -168.91836799
|
|
atomic energy EATOM = 1323.76841912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -9.99576244 eV
|
|
|
|
energy without entropy = -9.98730362 energy(sigma->0) = -9.99364773
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9339
|
|
(the norm of the test charge is 1.0000)
|
|
1 -46.7799
|
|
|
|
|
|
|
|
E-fermi : 5.8440 XC(G=0): -13.1912 alpha+bet :-14.7286
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -31.1000 2.00000
|
|
2 -31.1000 2.00000
|
|
3 -31.1000 2.00000
|
|
4 -0.8135 2.00000
|
|
5 5.9740 -0.05634
|
|
6 5.9740 -0.05634
|
|
7 5.9740 -0.05634
|
|
8 7.9863 0.00000
|
|
9 7.9863 0.00000
|
|
|
|
k-point 2 : 0.3333 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -31.8193 2.00000
|
|
2 -31.3230 2.00000
|
|
3 -31.1057 2.00000
|
|
4 2.1931 2.00000
|
|
5 4.7849 2.00000
|
|
6 5.8393 1.09742
|
|
7 7.8334 0.00000
|
|
8 8.2028 0.00000
|
|
9 8.5896 0.00000
|
|
|
|
k-point 3 : 0.3333 0.3333 0.0000
|
|
band No. band energies occupation
|
|
1 -31.7500 2.00000
|
|
2 -31.7500 2.00000
|
|
3 -31.2176 2.00000
|
|
4 3.9783 2.00000
|
|
5 4.7083 2.00000
|
|
6 4.7083 2.00000
|
|
7 8.2625 0.00000
|
|
8 8.2625 0.00000
|
|
9 14.7714 0.00000
|
|
|
|
k-point 4 : -0.3333 0.3333 0.3333
|
|
band No. band energies occupation
|
|
1 -31.7199 2.00000
|
|
2 -31.5773 2.00000
|
|
3 -31.5773 2.00000
|
|
4 3.3837 2.00000
|
|
5 3.7563 2.00000
|
|
6 7.3550 0.00000
|
|
7 7.3550 0.00000
|
|
8 8.4115 0.00000
|
|
9 11.0541 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
-38.486 -0.000 -0.000 8.461 0.000 0.000 -0.000 0.000
|
|
-0.000 -38.486 -0.000 0.000 8.461 0.000 0.000 -0.000
|
|
-0.000 -0.000 -38.486 0.000 0.000 8.461 -0.000 0.000
|
|
8.461 0.000 0.000 4.876 -0.000 -0.000 0.000 -0.000
|
|
0.000 8.461 0.000 -0.000 4.876 -0.000 -0.000 0.000
|
|
0.000 0.000 8.461 -0.000 -0.000 4.876 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -5.396 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -5.396
|
|
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -5.672 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -5.672
|
|
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
1.989 -0.000 -0.000 -0.041 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
-0.000 1.989 0.000 0.000 -0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
-0.000 0.000 1.989 0.000 0.000 -0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
-0.041 -0.000 0.000 0.141 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
0.000 -0.041 0.000 -0.000 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
-0.000 -0.000 -0.041 -0.000 0.000 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 3.713 -0.000 0.000 -0.000 0.000 -1.863 0.000 0.000 0.000 -0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 3.713 -0.000 -0.000 -0.000 0.000 -1.863 0.000 0.000 -0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.718 0.000 0.000 0.000 0.000 -1.992 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 3.713 0.000 0.000 0.000 0.000 -1.863 -0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.718 0.000 0.000 0.000 -0.000 -1.992
|
|
0.000 0.000 0.000 0.000 0.000 0.000 -1.863 0.000 0.000 0.000 -0.000 0.980 0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.863 0.000 0.000 0.000 0.000 0.980 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.992 0.000 0.000 -0.000 0.000 1.097 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.863 -0.000 -0.000 0.000 0.000 0.980 -0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.992 0.000 -0.000 0.000 0.000 1.097
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
|
|
total charge
|
|
|
|
# of ion s p d tot
|
|
----------------------------------------
|
|
1 0.363 6.264 3.055 9.683
|
|
|
|
CHARGE: cpu time 0.32: real time 0.04
|
|
FORLOC: cpu time 0.01: real time 0.00
|
|
FORNL : cpu time 1.73: real time 0.22
|
|
STRESS: cpu time 0.63: real time 0.63
|
|
FORCOR: cpu time 0.01: real time 0.01
|
|
FORHAR: cpu time 0.01: real time 0.01
|
|
MIXING: cpu time 0.00: real time 0.00
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 101.92705 101.92705 101.92705
|
|
Ewald -353.71100 -353.71100 -353.71100 0.00000 0.00000 -0.00000
|
|
Hartree 83.36698 83.36698 83.36698 -0.00000 -0.00000 -0.00000
|
|
E(xc) -58.96320 -58.96320 -58.96320 -0.00000 -0.00000 -0.00000
|
|
Local 115.39901 115.39901 115.39901 -0.00000 -0.00000 -0.00000
|
|
n-local -71.87875 -72.73245 -72.73242 1.40721 -1.99586 -1.40717
|
|
augment 35.01424 35.01424 35.01424 0.00000 0.00000 0.00000
|
|
Kinetic 153.23946 146.10857 146.10852 -1.47409 2.71298 1.47403
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total -0.92928 -0.92928 -0.92928 -0.00000 0.00000 -0.00000
|
|
in kB -111.64272 -111.64272 -111.64272 -0.00000 0.00000 -0.00000
|
|
external pressure = -111.64 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 500.00
|
|
volume of cell : 13.34
|
|
direct lattice vectors reciprocal lattice vectors
|
|
-1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424
|
|
1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424
|
|
1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000
|
|
|
|
length of vectors
|
|
2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
-.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13
|
|
-----------------------------------------------------------------------------------------------
|
|
-.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000000 -0.000000 0.000000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -9.99576244 eV
|
|
|
|
energy without entropy= -9.98730362 energy(sigma->0) = -9.99364773
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.04: real time 0.04
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
writing wavefunctions
|
|
LOOP+: cpu time 10.33: real time 1.98
|
|
4ORBIT: cpu time 0.00: real time 0.00
|
|
Writing non-normalized projected localized orbitals...
|
|
# of ions: 1 # of spin-components 1 # of k-points: 4 # of bands: 9
|
|
|
|
|
|
|
|
|
|
total charge
|
|
|
|
# of ion s p d tot
|
|
----------------------------------------
|
|
1 0.363 6.264 3.055 9.683
|
|
|
|
|
|
total amount of memory used by VASP on root node 43541. kBytes
|
|
========================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 207. kBytes
|
|
fftplans : 9608. kBytes
|
|
grid : 3500. kBytes
|
|
one-center: 15. kBytes
|
|
wavefun : 211. kBytes
|
|
|
|
|
|
|
|
General timing and accounting informations for this job:
|
|
========================================================
|
|
|
|
Total CPU time used (sec): 10.817
|
|
User time (sec): 10.433
|
|
System time (sec): 0.384
|
|
Elapsed time (sec): 2.459
|
|
|
|
Maximum memory used (kb): 73516.
|
|
Average memory used (kb): 0.
|
|
|
|
Minor page faults: 26599
|
|
Major page faults: 0
|
|
Voluntary context switches: 156
|