Running VASP on 32 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 32 cores, 1 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 4 types and 10 ions
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| |
| 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. |
| |
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scaLAPACK is switched off
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| |
| 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). |
| |
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LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
charge-density read from file: (Cs2AgInCl6)4
magnetization density read from file 1
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.345882172145E+04 0.34588E+04 -0.38010E+04 1500 0.660E+02
DAV: 2 0.286884949181E+04 -0.58997E+03 -0.53150E+03 1500 0.167E+02
DAV: 3 0.278771120768E+04 -0.81138E+02 -0.74796E+02 1500 0.591E+01
DAV: 4 0.277590419985E+04 -0.11807E+02 -0.11473E+02 1500 0.227E+01
DAV: 5 0.277483691850E+04 -0.10673E+01 -0.10566E+01 1500 0.709E+00
gam= 0.000 g(H,U,f)= 0.272E+03 0.995E+03 0.439E+02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 0.223132370150E+04 -0.54351E+03 -0.52446E+03 1500 0.131E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.110E+03 0.383E+03 0.451E+00 ort(H,U,f) = 0.124E+03 0.612E+03 0.928E+00
DMP: 7 0.173194085164E+04 -0.49938E+03 -0.31006E+03 1500 0.494E+03 0.737E+03
gam= 0.382 g(H,U,f)= 0.531E+02 0.392E+02 0.177E-08 ort(H,U,f) =-0.626E+01 0.126E+03 0.524E-08
DMP: 8 0.154860164283E+04 -0.18334E+03 -0.55203E+02 1500 0.924E+02 0.120E+03
gam= 0.382 g(H,U,f)= 0.325E+02 0.118E+02 0.615E-20 ort(H,U,f) = 0.184E+01 0.855E+01 0.546E-19
DMP: 9 0.152176071072E+04 -0.26841E+02 -0.19323E+02 1500 0.443E+02 0.104E+02
gam= 0.382 g(H,U,f)= 0.123E+02 0.505E+01 0.812E-09 ort(H,U,f) = 0.947E+01 0.554E+01 0.154E-08
DMP: 10 0.151143956095E+04 -0.10321E+02 -0.92180E+01 1500 0.173E+02 0.150E+02
gam= 0.382 g(H,U,f)= 0.384E+01 0.147E+01 0.504E-16 ort(H,U,f) = 0.168E+01 0.354E+01-0.171E-14
DMP: 11 0.150755519104E+04 -0.38844E+01 -0.29228E+01 1500 0.531E+01 0.522E+01
gam= 0.382 g(H,U,f)= 0.239E+01 0.666E+00 0.716E-11 ort(H,U,f) = 0.253E+00 0.162E+01 0.268E-10
DMP: 12 0.150723434417E+04 -0.32085E+00 -0.15100E+01 1500 0.306E+01 0.187E+01
gam= 0.382 g(H,U,f)= 0.985E+00 0.333E+00 0.270E-16 ort(H,U,f) = 0.783E+00 0.836E+00-0.674E-16
DMP: 13 0.150746384024E+04 0.22950E+00 -0.77486E+00 1500 0.132E+01 0.162E+01
gam= 0.382 g(H,U,f)= 0.299E+00 0.148E+00 0.530E-11 ort(H,U,f) = 0.300E+00 0.409E+00 0.203E-10
DMP: 14 0.150786122142E+04 0.39738E+00 -0.28720E+00 1500 0.447E+00 0.710E+00
gam= 0.382 g(H,U,f)= 0.117E+00 0.568E-01 0.194E-11 ort(H,U,f) = 0.484E-01 0.180E+00 0.892E-11
DMP: 15 0.150820999109E+04 0.34877E+00 -0.10435E+00 1500 0.174E+00 0.228E+00
gam= 0.382 g(H,U,f)= 0.553E-01 0.191E-01 0.604E-14 ort(H,U,f) = 0.183E-01 0.693E-01 0.119E-13
DMP: 16 0.150842517398E+04 0.21518E+00 -0.43127E-01 1500 0.744E-01 0.875E-01
gam= 0.382 g(H,U,f)= 0.234E-01 0.742E-02 0.283E-14 ort(H,U,f) = 0.162E-01 0.253E-01 0.761E-14
DMP: 17 0.150854624277E+04 0.12107E+00 -0.18656E-01 1500 0.308E-01 0.415E-01
gam= 0.382 g(H,U,f)= 0.812E-02 0.394E-02 0.516E-16 ort(H,U,f) = 0.728E-02 0.109E-01-0.171E-15
DMP: 18 0.150861815251E+04 0.71910E-01 -0.76043E-02 1500 0.121E-01 0.182E-01
gam= 0.382 g(H,U,f)= 0.345E-02 0.253E-02 0.730E-16 ort(H,U,f) = 0.195E-02 0.594E-02 0.262E-15
DMP: 19 0.150866934218E+04 0.51190E-01 -0.35943E-02 1500 0.598E-02 0.788E-02
gam= 0.382 g(H,U,f)= 0.179E-02 0.167E-02 0.698E-13 ort(H,U,f) = 0.112E-02 0.367E-02 0.859E-13
DMP: 20 0.150871894673E+04 0.49605E-01 -0.21156E-02 1500 0.346E-02 0.479E-02
gam= 0.382 g(H,U,f)= 0.843E-03 0.998E-03 0.130E-15 ort(H,U,f) = 0.864E-03 0.229E-02 0.549E-15
DMP: 21 0.150877503662E+04 0.56090E-01 -0.12189E-02 1500 0.184E-02 0.316E-02
gam= 0.382 g(H,U,f)= 0.371E-03 0.525E-03 0.396E-17 ort(H,U,f) = 0.489E-03 0.134E-02 0.806E-17
DMP: 22 0.150883307152E+04 0.58035E-01 -0.63751E-03 1500 0.896E-03 0.183E-02
gam= 0.382 g(H,U,f)= 0.169E-03 0.260E-03 0.195E-13 ort(H,U,f) = 0.238E-03 0.719E-03 0.393E-13
DMP: 23 0.150888354449E+04 0.50473E-01 -0.31782E-03 1500 0.429E-03 0.956E-03
gam= 0.382 g(H,U,f)= 0.817E-04 0.132E-03 0.708E-18 ort(H,U,f) = 0.122E-03 0.376E-03 0.151E-17
DMP: 24 0.150892120287E+04 0.37658E-01 -0.16153E-03 1500 0.214E-03 0.498E-03
gam= 0.382 g(H,U,f)= 0.360E-04 0.720E-04 0.227E-13 ort(H,U,f) = 0.644E-04 0.202E-03 0.535E-13
DMP: 25 0.150894680425E+04 0.25601E-01 -0.83927E-04 1500 0.108E-03 0.266E-03
gam= 0.382 g(H,U,f)= 0.154E-04 0.424E-04 0.176E-16 ort(H,U,f) = 0.303E-04 0.114E-03 0.458E-16
DMP: 26 0.150896415989E+04 0.17356E-01 -0.45134E-04 1500 0.578E-04 0.144E-03
gam= 0.382 g(H,U,f)= 0.778E-05 0.260E-04 0.144E-18 ort(H,U,f) = 0.145E-04 0.669E-04 0.105E-17
DMP: 27 0.150897688946E+04 0.12730E-01 -0.25943E-04 1500 0.337E-04 0.814E-04
gam= 0.382 g(H,U,f)= 0.401E-05 0.158E-04 0.326E-15 ort(H,U,f) = 0.806E-05 0.401E-04 0.868E-15
DMP: 28 0.150898690355E+04 0.10014E-01 -0.15283E-04 1500 0.198E-04 0.482E-04
gam= 0.382 g(H,U,f)= 0.202E-05 0.937E-05 0.372E-19 ort(H,U,f) = 0.441E-05 0.239E-04 0.948E-19
DMP: 29 0.150899483461E+04 0.79311E-02 -0.88882E-05 1500 0.114E-04 0.284E-04
gam= 0.382 g(H,U,f)= 0.109E-05 0.546E-05 0.131E-14 ort(H,U,f) = 0.237E-05 0.141E-04 0.326E-14
DMP: 30 0.150900097556E+04 0.61410E-02 -0.51382E-05 1500 0.655E-05 0.165E-04
gam= 0.382 g(H,U,f)= 0.599E-06 0.315E-05 0.833E-18 ort(H,U,f) = 0.132E-05 0.824E-05 0.211E-17
DMP: 31 0.150900567238E+04 0.46968E-02 -0.29613E-05 1500 0.375E-05 0.956E-05
gam= 0.382 g(H,U,f)= 0.303E-06 0.182E-05 0.175E-20 ort(H,U,f) = 0.727E-06 0.478E-05 0.268E-20
DMP: 32 0.150900926457E+04 0.35922E-02 -0.16899E-05 1500 0.212E-05 0.551E-05
gam= 0.382 g(H,U,f)= 0.145E-06 0.105E-05 0.139E-16 ort(H,U,f) = 0.375E-06 0.277E-05 0.367E-16
DMP: 33 0.150901200001E+04 0.27354E-02 -0.95886E-06 1500 0.120E-05 0.314E-05
gam= 0.382 g(H,U,f)= 0.724E-07 0.610E-06 0.155E-19 ort(H,U,f) = 0.190E-06 0.161E-05 0.349E-19
DMP: 34 0.150901406451E+04 0.20645E-02 -0.54741E-06 1500 0.682E-06 0.180E-05
gam= 0.382 g(H,U,f)= 0.381E-07 0.355E-06 0.494E-16 ort(H,U,f) = 0.995E-07 0.933E-06 0.131E-15
DMP: 35 0.150901562276E+04 0.15582E-02 -0.31512E-06 1500 0.393E-06 0.103E-05
gam= 0.382 g(H,U,f)= 0.208E-07 0.207E-06 0.266E-19 ort(H,U,f) = 0.537E-07 0.543E-06 0.702E-19
DMP: 36 0.150901680336E+04 0.11806E-02 -0.18224E-06 1500 0.228E-06 0.597E-06
gam= 0.382 g(H,U,f)= 0.115E-07 0.120E-06 0.791E-22 ort(H,U,f) = 0.296E-07 0.316E-06 0.178E-21
DMP: 37 0.150901769780E+04 0.89444E-03 -0.10555E-06 1500 0.132E-06 0.346E-06
gam= 0.382 g(H,U,f)= 0.637E-08 0.699E-07 0.440E-18 ort(H,U,f) = 0.164E-07 0.184E-06 0.116E-17
DMP: 38 0.150901837739E+04 0.67959E-03 -0.61054E-07 1500 0.762E-07 0.200E-06
gam= 0.382 g(H,U,f)= 0.348E-08 0.405E-07 0.123E-20 ort(H,U,f) = 0.908E-08 0.107E-06 0.253E-20
DMP: 39 0.150901889574E+04 0.51834E-03 -0.35246E-07 1500 0.440E-07 0.116E-06
gam= 0.382 g(H,U,f)= 0.192E-08 0.235E-07 0.306E-23 ort(H,U,f) = 0.504E-08 0.618E-07 0.611E-23
DMP: 40 0.150901928843E+04 0.39269E-03 -0.20373E-07 1500 0.254E-07 0.668E-07
gam= 0.382 g(H,U,f)= 0.108E-08 0.136E-07 0.275E-20 ort(H,U,f) = 0.282E-08 0.359E-07 0.720E-20
DMP: 41 0.150901958611E+04 0.29768E-03 -0.11803E-07 1500 0.147E-07 0.387E-07
gam= 0.382 g(H,U,f)= 0.600E-09 0.794E-08 0.499E-22 ort(H,U,f) = 0.157E-08 0.209E-07 0.996E-22
DMP: 42 0.150901981287E+04 0.22676E-03 -0.68450E-08 1500 0.854E-08 0.224E-07
gam= 0.382 g(H,U,f)= 0.343E-09 0.463E-08 0.213E-18 ort(H,U,f) = 0.885E-09 0.121E-07 0.556E-18
DMP: 43 0.150901998481E+04 0.17194E-03 -0.39784E-08 1500 0.497E-08 0.130E-07
gam= 0.382 g(H,U,f)= 0.212E-09 0.269E-08 0.988E-22 ort(H,U,f) = 0.492E-09 0.707E-08 0.258E-21
DMP: 44 0.150902011616E+04 0.13135E-03 -0.23176E-08 1500 0.291E-08 0.756E-08
gam= 0.382 g(H,U,f)= 0.202E-09 0.157E-08 0.940E-23 ort(H,U,f) = 0.247E-09 0.412E-08 0.193E-22
DMP: 45 0.150902021523E+04 0.99064E-04 -0.13755E-08 1500 0.177E-08 0.436E-08
gam= 0.382 g(H,U,f)= 0.343E-09 0.912E-09 0.341E-19 ort(H,U,f) = 0.212E-10 0.240E-08 0.890E-19
DMP: 46 0.150902029203E+04 0.76799E-04 -0.87104E-09 1500 0.125E-08 0.242E-08
gam= 0.382 g(H,U,f)= 0.660E-09 0.533E-09 0.325E-22 ort(H,U,f) =-0.260E-09 0.140E-08 0.852E-22
DMP: 47 0.150902034897E+04 0.56941E-04 -0.65081E-09 1500 0.119E-08 0.114E-08
gam= 0.382 g(H,U,f)= 0.965E-09 0.310E-09 0.936E-23 ort(H,U,f) =-0.572E-09 0.813E-09 0.196E-22
DMP: 48 0.150902039400E+04 0.45035E-04 -0.54671E-09 1500 0.127E-08 0.241E-09
gam= 0.382 g(H,U,f)= 0.946E-09 0.182E-09 0.277E-19 ort(H,U,f) =-0.696E-09 0.475E-09 0.726E-19
DMP: 49 0.150902042689E+04 0.32883E-04 -0.41720E-09 1500 0.113E-08-0.221E-09
gam= 0.382 g(H,U,f)= 0.554E-09 0.105E-09 0.407E-24 ort(H,U,f) =-0.498E-09 0.276E-09 0.860E-24
DMP: 50 0.150902045297E+04 0.26081E-04 -0.22996E-09 1500 0.660E-09-0.222E-09
gam= 0.382 g(H,U,f)= 0.169E-09 0.619E-10 0.527E-23 ort(H,U,f) =-0.182E-09 0.162E-09 0.111E-22
DMP: 51 0.150902047230E+04 0.19333E-04 -0.89337E-10 1500 0.231E-09-0.208E-10
gam= 0.382 g(H,U,f)= 0.306E-10 0.359E-10 0.164E-24 ort(H,U,f) =-0.258E-10 0.942E-10 0.430E-24
DMP: 52 0.150902048742E+04 0.15120E-04 -0.37073E-10 1500 0.665E-10 0.684E-10
gam= 0.382 g(H,U,f)= 0.150E-10 0.211E-10 0.372E-23 ort(H,U,f) =-0.642E-11 0.551E-10 0.974E-23
DMP: 53 0.150902049868E+04 0.11260E-04 -0.21867E-10 1500 0.361E-10 0.487E-10
gam= 0.382 g(H,U,f)= 0.600E-11 0.123E-10 0.731E-22 ort(H,U,f) =-0.347E-11 0.322E-10 0.191E-21
DMP: 54 0.150902050755E+04 0.88697E-05 -0.11703E-10 1500 0.183E-10 0.287E-10
final diagonalization
1 F= 0.15090205E+04 E0= 0.15090205E+04 d E =-.298718E-14 mag= 0.0000
optical routines
imaginary and real dielectric function
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| |
| 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 have switched on METAGGA and linear-response routines. This |
| combination is currently not supported. If you have selected |
| LOPTICS=.TRUE., VASP will continue but some matrix elements [H,r] |
| are neglected (you might try to use LPEAD=.TRUE. which works |
| irrespective of H). In all other cases, VASP will stop. SOOO |
| sorry... |
| |
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direction 1
direction 2
direction 3