./Stage_1/VASP.out output for 260: * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
Running VASP on 20 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.4.3/Linux-x86_64/vasp_std
running 20 mpi-ranks, on 1 nodes
distrk: each k-point on 20 cores, 1 groups
distr: one band on 1 cores, 20 groups
vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR CsInAgCl
POSCAR found : 4 types and 10 ions
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for (Slater+PW92), Vosko type interpolation para-ferro
-----------------------------------------------------------------------------
| |
| 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 number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 75. Now, NBANDS = 80. |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.972112955741E+03 0.97211E+03 -0.35599E+04 320 0.106E+03
DAV: 2 0.198513757270E+03 -0.77360E+03 -0.69522E+03 320 0.277E+02
DAV: 3 0.118481088912E+02 -0.18667E+03 -0.17418E+03 320 0.143E+02
DAV: 4 -0.254301511530E+02 -0.37278E+02 -0.36332E+02 320 0.724E+01
DAV: 5 -0.305894733730E+02 -0.51593E+01 -0.50604E+01 320 0.248E+01
gam= 0.000 g(H,U,f)= 0.577E+01 0.195E+01 0.180E+00 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.293201604408E+02 0.12693E+01 -0.31614E+01 320 0.790E+01 0.000E+00
gam= 0.382 g(H,U,f)= 0.130E+01 0.312E+00 0.810E-04 ort(H,U,f) = 0.123E-01 0.716E+00 0.253E-03
DMP: 7 -0.310294330357E+02 -0.17093E+01 -0.75457E+00 320 0.161E+01 0.728E+00
gam= 0.382 g(H,U,f)= 0.676E+00 0.633E-01-0.233E-04 ort(H,U,f) =-0.143E+00 0.183E+00-0.156E-03
DMP: 8 -0.314188484023E+02 -0.38942E+00 -0.30192E+00 320 0.740E+00 0.399E-01
gam= 0.382 g(H,U,f)= 0.297E+00 0.266E-01-0.218E-03 ort(H,U,f) = 0.355E-01 0.844E-01-0.488E-03
DMP: 9 -0.315963163414E+02 -0.17747E+00 -0.14739E+00 320 0.323E+00 0.119E+00
gam= 0.382 g(H,U,f)= 0.782E-01 0.194E-01-0.741E-03 ort(H,U,f) =-0.258E-01 0.399E-01-0.202E-02
DMP: 10 -0.316735037968E+02 -0.77187E-01 -0.40583E-01 320 0.968E-01 0.121E-01
gam= 0.382 g(H,U,f)= 0.438E-01 0.781E-02-0.874E-03 ort(H,U,f) = 0.660E-02 0.219E-01-0.268E-02
DMP: 11 -0.316991802796E+02 -0.25676E-01 -0.24229E-01 320 0.507E-01 0.259E-01
gam= 0.382 g(H,U,f)= 0.904E-02 0.222E-02-0.196E-03 ort(H,U,f) = 0.215E-02 0.648E-02-0.650E-03
DMP: 12 -0.317128481581E+02 -0.13668E-01 -0.56437E-02 320 0.111E-01 0.797E-02
gam= 0.382 g(H,U,f)= 0.603E-02 0.123E-02 0.991E-04 ort(H,U,f) = 0.459E-03 0.201E-02 0.347E-03
DMP: 13 -0.317162453923E+02 -0.33972E-02 -0.33737E-02 320 0.736E-02 0.281E-02
gam= 0.382 g(H,U,f)= 0.136E-02 0.513E-03 0.934E-04 ort(H,U,f) = 0.734E-03 0.993E-03 0.334E-03
DMP: 14 -0.317183571713E+02 -0.21118E-02 -0.11018E-02 320 0.197E-02 0.206E-02
gam= 0.382 g(H,U,f)= 0.844E-03 0.278E-03 0.526E-04 ort(H,U,f) =-0.264E-04 0.551E-03 0.187E-03
DMP: 15 -0.317190561335E+02 -0.69896E-03 -0.57835E-03 320 0.117E-02 0.711E-03
gam= 0.382 g(H,U,f)= 0.318E-03 0.103E-03 0.266E-04 ort(H,U,f) = 0.182E-03 0.313E-03 0.926E-04
DMP: 16 -0.317194648495E+02 -0.40872E-03 -0.26895E-03 320 0.448E-03 0.587E-03
gam= 0.382 g(H,U,f)= 0.130E-03 0.501E-04 0.131E-04 ort(H,U,f) = 0.889E-04 0.141E-03 0.445E-04
DMP: 17 -0.317196560732E+02 -0.19122E-03 -0.11918E-03 320 0.193E-03 0.275E-03
gam= 0.382 g(H,U,f)= 0.505E-04 0.278E-04 0.650E-05 ort(H,U,f) = 0.384E-04 0.745E-04 0.214E-04
DMP: 18 -0.317197434056E+02 -0.87332E-04 -0.54429E-04 320 0.848E-04 0.134E-03
gam= 0.382 g(H,U,f)= 0.232E-04 0.118E-04 0.326E-05 ort(H,U,f) = 0.229E-04 0.364E-04 0.104E-04
DMP: 19 -0.317197838274E+02 -0.40422E-04 -0.25937E-04 320 0.382E-04 0.697E-04
gam= 0.382 g(H,U,f)= 0.104E-04 0.525E-05 0.166E-05 ort(H,U,f) = 0.116E-04 0.157E-04 0.518E-05
DMP: 20 -0.317198024200E+02 -0.18593E-04 -0.11908E-04 320 0.174E-04 0.325E-04
gam= 0.382 g(H,U,f)= 0.662E-05 0.261E-05 0.863E-06 ort(H,U,f) = 0.843E-05 0.751E-05 0.263E-05
DMP: 21 -0.317198121635E+02 -0.97435E-05 -0.68776E-05 320 0.101E-04 0.186E-04
final diagonalization
1 F= -.31719812E+02 E0= -.31720986E+02 d E =0.352134E-02 mag= 0.0011