Hi, everyone, recently my NEB jobs boke dowm without any error information. The following is some of the OUTCAR:
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----------------------------------------- Iteration 5( 66) ---------------------------------------
POTLOK: VPU time 0.65: CPU time 0.65
SETDIJ: VPU time 0.08: CPU time 0.08
EDDIAG: VPU time 17.26: CPU time 17.26
RMM-DIIS: VPU time 96.13: CPU time 96.14
ORTHCH: VPU time 3.62: CPU time 3.62
DOS : VPU time 0.00: CPU time 0.00
CHARGE: VPU time 4.51: CPU time 4.51
MIXING: VPU time 0.33: CPU time 0.34
------------------------------------------
LOOP: VPU time 122.61: CPU time 122.63
eigenvalue-minimisations : 3809
total energy-change (2. order) :-0.3890312E+00 ( 0.7830774E+01)
number of electron 384.0000034 magnetization
augmentation part 116.1809099 magnetization
Broyden mixing:
rms(total) = 0.11602E+01 rms(broyden)= 0.11602E+01
rms(prec ) = 0.12842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4143
1.9520 1.9520 1.8790 1.0952 0.8751 0.8751 0.7934 0.6029 0.6029 0.4272
0.4272 0.3528 0.3528 0.2095 0.2095 0.3444 0.2604 0.2604 0.3141 0.3141
0.2541 0.2541 0.2670 0.1201 0.1201 0.1841 0.1841 0.0840 0.0840 0.1801
0.1604 0.1604 0.0256 0.0278 0.0278 0.0214 0.0583 0.0583 0.0995 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2373.50892359
Ewald energy TEWEN = 19017.49122010
-1/2 Hartree DENC = -47915.26605992
-V(xc)+E(xc) XCENC = 215.63984054
PAW double counting = 28693.51649564 -27816.61238720
entropy T*S EENTRO = -0.18119239
eigenvalues EBANDS = -794.91222192
atomic energy EATOM = 26971.31666720
---------------------------------------------------
free energy TOTEN = 744.50128564 eV
energy without entropy = 744.68247803 energy(sigma->0) = 744.59188183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 67) ---------------------------------------
POTLOK: VPU time 0.65: CPU time 0.65
SETDIJ: VPU time 0.08: CPU time 0.08
EDDIAG: VPU time 17.25: CPU time 17.25
Stop just here, no error warning. Anybody has the same experience? Please give me some suggestions. Thanks so much!
NEB caculation broke down without any error information
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