./Job.out output for 778: Layer_conf1_M_B_hs
Status:
running
[Mon Mar 03 11:55:01 SAST 2025] [MD] [warn] 'Starting MedeA Core 3.7.0'
MedeA version 3.7.0
#-------------------------------------------------------------------------------
# This calculation has 1 stage
#-------------------------------------------------------------------------------
Stage 1: VASP 6
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 6
Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db
VASP 6 CALCULATION PROTOCOL:
============================
1. Hybrid functional single point calculation
2. Density of states with Hybrid functional
3. Band structure with Hybrid functional (this may require several tasks)
VASP parameters
===============
This is a calculation based on the hybrid functional HSE06 for describing the interactions.
Van der Waals interactions are added by means of a forcefield (DFT+D3 approach of S. Grimme with Becke-Johnson-damping).
This is a non-magnetic calculation using 'normal' precision
and a default planewave cutoff energy of 400.000 eV.
Non-local exchange is evaluated using 'Normal' precision.
The electronic iterations convergence is 1.00E-06 eV using the Preconditioned conjugate gradient algorithm
and real space projection operators.
The requested k-spacing for non-local exchange is 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.185 x 0.172 x 0.193 per Angstrom.
The k-mesh is forced to have an odd number of points in each direction.
The k-mesh for SCF is identical to the k-mesh for non-local exchange.
Using Gaussian smearing with a width of 0.05 eV.
Other non-default parameters:
Extrafine augmentation grid for accurate forces is TRUE
Extra input is NCORE = 8
NPAR = 8
Initial charge density is read in from previous run
Initial wave functions is read in from previous run
(Pseudo, difference,
spin) charge density is TRUE
Wave functions is TRUE
Use charge density from job 750Stage_1/
Charge density prefix is Stage_1/
Use wave functions from job 750Stage_1/
Wave function prefix is Stage_1/
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 11.335300
b 12.182700
c 32.513400
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 4489.923645 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
S1 0.4642 0.1251 0.9901
S2 0.2161 0.9992 0.9914
S3 0.4692 0.1245 0.0863
S4 0.2191 1.0000 0.0876
Mo5 0.1329 0.1250 0.0396
Mo6 0.3823 0.9996 0.0387
S7 0.9694 0.1253 0.9911
S8 0.7187 0.9997 0.9891
S9 0.9661 0.1249 0.0872
S10 0.7149 0.0011 0.0851
Mo11 0.6317 0.1250 0.0368
Mo12 0.8817 0.0003 0.0384
S13 0.4649 0.3746 0.9899
S14 0.2164 0.2504 0.9914
S15 0.4694 0.3762 0.0860
S16 0.2191 0.2499 0.0876
Mo17 0.1323 0.3749 0.0398
Mo18 0.3821 0.2502 0.0389
S19 0.9691 0.3743 0.9911
S20 0.7187 0.2502 0.9890
S21 0.9653 0.3748 0.0872
S22 0.7142 0.2495 0.0849
Mo23 0.6320 0.3750 0.0370
Mo24 0.8818 0.2498 0.0385
S25 0.4666 0.6248 0.9896
S26 0.2153 0.5007 0.9917
S27 0.4697 0.6255 0.0855
S28 0.2193 0.5000 0.0877
Mo29 0.1314 0.6250 0.0400
Mo30 0.3825 0.5004 0.0383
S31 0.9685 0.6246 0.9908
S32 0.7190 0.5002 0.9895
S33 0.9638 0.6251 0.0870
S34 0.7157 0.4987 0.0855
Mo35 0.6326 0.6250 0.0374
Mo36 0.8819 0.4996 0.0385
S37 0.4659 0.8754 0.9897
S38 0.2149 0.7495 0.9917
S39 0.4697 0.8738 0.0857
S40 0.2194 0.7500 0.0877
Mo41 0.1318 0.8750 0.0399
Mo42 0.3827 0.7498 0.0380
S43 0.9688 0.8757 0.9909
S44 0.7191 0.7498 0.9895
S45 0.9644 0.8750 0.0870
S46 0.7164 0.7506 0.0858
Mo47 0.6323 0.8750 0.0372
Mo48 0.8820 0.7501 0.0384
Bi1 0.2510 0.1074 0.2225
Bi2 0.0842 0.2732 0.3011
Cl3 0.0849 0.2714 0.1805
Cl4 0.2514 0.1060 0.3434
O5 0.2507 0.2725 0.2606
O6 0.0844 0.1061 0.2629
Bi7 0.5840 0.1073 0.2220
Bi8 0.4179 0.2732 0.3005
Cl9 0.4161 0.2714 0.1806
Cl10 0.5846 0.1064 0.3431
O11 0.5837 0.2725 0.2599
O12 0.4182 0.1065 0.2624
Bi13 0.9185 0.1075 0.2226
Bi14 0.7504 0.2733 0.3001
Cl15 0.7533 0.2703 0.1825
Cl16 0.9166 0.1065 0.3434
O17 0.9186 0.2724 0.2607
O18 0.7508 0.1061 0.2623
Bi19 0.2506 0.4403 0.2226
Bi20 0.0848 0.6069 0.3010
Cl21 0.0850 0.6040 0.1810
Cl22 0.2516 0.4404 0.3436
O23 0.2505 0.6061 0.2608
O24 0.0842 0.4395 0.2631
Bi25 0.5841 0.4407 0.2222
Bi26 0.4181 0.6070 0.3002
Cl27 0.4160 0.6028 0.1822
Cl28 0.5845 0.4401 0.3432
O29 0.5849 0.6061 0.2598
O30 0.4181 0.4393 0.2626
Bi31 0.9183 0.4409 0.2228
Bi32 0.7508 0.6068 0.3005
Cl33 0.7509 0.6039 0.1806
Cl34 0.9170 0.4398 0.3436
O35 0.9179 0.6063 0.2605
O36 0.7507 0.4397 0.2626
Bi37 0.2502 0.7742 0.2225
Bi38 0.0843 0.9401 0.3009
Cl39 0.0855 0.9354 0.1806
Cl40 0.2521 0.7737 0.3435
O41 0.2505 0.9394 0.2606
O42 0.0844 0.7730 0.2629
Bi43 0.5846 0.7736 0.2221
Bi44 0.4181 0.9398 0.3002
Cl45 0.4154 0.9382 0.1817
Cl46 0.5842 0.7734 0.3431
O47 0.5842 0.9394 0.2597
O48 0.4181 0.7730 0.2624
Bi49 0.9181 0.7740 0.2224
Bi50 0.7506 0.9400 0.3001
Cl51 0.7523 0.9375 0.1817
Cl52 0.9172 0.7738 0.3433
O53 0.9183 0.9391 0.2604
O54 0.7504 0.7727 0.2623
Restarting from 750:Stage_1/CHGCAR
Restarting from 750:Stage_1/WAVECAR.txt
Using version 4.0 GGA-PBE / PAW potentials:
S PAW_PBE S 06Sep2000
Mo sv PAW_PBE Mo_sv 02Feb2006
Bi d PAW_PBE Bi_d 06Sep2000
Cl PAW_PBE Cl 06Sep2000
O PAW_PBE O 08Apr2002