[Pw_forum] Huge esa when H2O background is added

huangxu1706 at sina.com huangxu1706 at sina.com
Mon Mar 2 06:28:05 CET 2015


Hi,
I'm using QE-5.1 to do LiCoO2 surface modeling in aqueous condition. I added H2O as background in relaxation pw.x calculation. However, the structure couldn't get convergence and the esa (estimated scf accuracy) are huge as following:
     estimated scf accuracy    <      58.06563547 Ry     estimated scf accuracy    <      45.53440084 Ry     estimated scf accuracy    <     170.60730387 Ry     estimated scf accuracy    <       1.99665060 Ry     estimated scf accuracy    <       1.22910197 Ry     estimated scf accuracy    <       6.96663706 Ry     estimated scf accuracy    <       5.03277607 Ry     estimated scf accuracy    <       1.15153871 Ry     estimated scf accuracy    <       4.07745354 Ry     estimated scf accuracy    <       0.78684128 Ry     estimated scf accuracy    <    1067.72222994 Ry     estimated scf accuracy    <    1026.29146455 Ry     estimated scf accuracy    <    1037.18484566 Ry     estimated scf accuracy    <    1056.50019233 Ry     estimated scf accuracy    <    1058.57442299 Ry     estimated scf accuracy    <    1059.96747709 Ry     estimated scf accuracy    <    1125.30480321 Ry     estimated scf accuracy    <    1175.02131330 Ry     estimated scf accuracy    <    1015.64507162 Ry     estimated scf accuracy    <    4362.77094323 Ry     estimated scf accuracy    <    2422.16259874 Ry     estimated scf accuracy    <     296.33753823 Ry     estimated scf accuracy    <      80.46912372 Ry     estimated scf accuracy    <     100.42046977 Ry     estimated scf accuracy    <     108.34637365 Ry     estimated scf accuracy    <      62.34104403 Ry
There is no such problem when I just apply vaccum as background. So I think the structure may not be the source of problem. There might be something wrong in the parameters controlling H2O background. Here I added the script that I'm using for relaxation calculation for you to look at. I'm not sure which part gone wrong. Thank you very much for your help!
Regards,Xu Huang(And this is my script:
#!/bin/tcsh#PBS -l nodes=1:ppn=16#PBS -N licoo2#PBS -q standard_16#PBS -l walltime=48:00:00#PBS -j oecd /import/c/w/uaxhuang1/LiCoO2_Co_0.5_Li_aq_51
source /etc/profile.d/modules.csh
module purgemodule load pgi/13.4 openmpi-pgi-13.4/1.4.3
setenv PATH /usr/local/pkg/espresso/espresso-5.1/bin:$PATHsetenv ESPRESSO_PSEUDO /import/u/u1/uaf/uaxhuang1/pwfsetenv ESPRESSO_TMPDIR $PWD/tempsetenv ESPRESSO_ROOT /usr/local/pkg/espresso/espresso-5.1setenv temp ./temp
### ELECTROSTATIC EMBEDDING PARAMETERS set verbose="0" set environ_thr="1.0" set environ_type="input" set eps_mode="full" 
### PERIODIC BOUNDARY CONDITIONS set assume_isolated="slabz"set epsilon="80"rm -r $temp/*
echo "  running the relax calculation in aq"echo "  with $assume_isolated periodic boundary correction"
cat > LiCoO2.relax.in << EOF&CONTROL  calculation  = 'relax',  prefix = 'LiCoO2',  pseudo_dir = '/import/u/u1/uaf/uaxhuang1/pwf/',  outdir = './tmp/',  restart_mode = 'from_scratch',  verbosity = 'high',/&SYSTEM  ibrav = 4,  celldm(1) = 10.778758346,  celldm(3) = 6.000000000,  nat = 48,  ntyp = 3,  tot_charge = 0,  ecutwfc = 40,  ecutrho = 320,  occupations = 'smearing',  smearing = 'mv',  degauss = 0.02,  nspin = 1,  assume_isolated = '$assume_isolated',/&ELECTRONS  electron_maxstep = 100,  diagonalization = 'cg',  conv_thr = 1.d-6,  mixing_beta = 0.12,/&IONS/ATOMIC_SPECIES  Li 1.00   Li.pbe-s-rrkjus_psl.0.2.1.UPF  O  1.00   O.pbe-rrkjus.UPF  Co 1.00   Co.pbe-nd-rrkjus.UPFATOMIC_POSITIONS {crystal}Li       0.500042167  -0.000042425   0.297620529Li       0.000042425   0.499957833   0.297620529O        0.334395935   0.165599716   0.335312931O        0.832181938   0.167818078   0.334812285O        0.332180448   0.667819568   0.334812569O        0.834400300   0.665604081   0.335312931Co       0.167464285   0.332535738   0.364086635Co       0.665907921   0.334092095   0.364185341Co       0.165908082   0.834091934   0.364185249Co       0.667464278   0.832535731   0.364086635O       -0.000188488   0.000188488   0.393686106O        0.500193879  -0.000198269   0.393757442O        0.000198269   0.499806121   0.393757442O        0.499810179   0.500189821   0.393686404Li       0.333343150   0.166656724   0.432225225Li       0.833324158   0.166675858   0.432221252Li       0.333324107   0.666675909   0.432221246Li       0.833343292   0.666656866   0.432225225O        0.166669492   0.333330748   0.470795212O        0.666664094   0.333335922   0.470795937O        0.166664167   0.833335849   0.470795886O        0.666669268   0.833330524   0.470795212Co      -0.000003501   0.000003501   0.499997899Co       0.500002855  -0.000003354   0.499997642Co       0.000003354   0.499997145   0.499997642Co       0.499996334   0.500003666   0.499997957O        0.333336976   0.166663244   0.529212723O        0.833329769   0.166670247   0.529213198O        0.333329846   0.666670170   0.529213182O        0.833336772   0.666663040   0.529212723Li       0.166675991   0.333324110   0.567777107Li       0.666656854   0.333343162   0.567773146Li       0.166656883   0.833343133   0.567773153Li       0.666675906   0.833324025   0.567777107O       -0.000193620   0.000193620   0.606243508O        0.500186548  -0.000187666   0.606314390O        0.000187666   0.499813452   0.606314390O        0.499805972   0.500194028   0.606243587Co       0.334091926   0.165908118   0.635813965Co       0.832535917   0.167464099   0.635914203Co       0.332535903   0.667464113   0.635914199Co       0.834091898   0.665908090   0.635813965O        0.167820108   0.332181049   0.665187526O        0.665601004   0.334399012   0.664686011O        0.165601367   0.834398649   0.664685917O        0.667818967   0.832179908   0.665187526Li      -0.000042383   0.000042383   0.702379471Li       0.499957596   0.500042404   0.702379467K_POINTS {automatic}  4 4 1 1 1 1EOF
cat > environ.in << EOF&ENVIRON   verbose = $verbose   environ_thr = $environ_thr   environ_type = '$environ_type',   eps_mode = '$eps_mode',   tolrhopol = 1.D-10   mixrhopol = 0.5   env_static_permittivity = $epsilon   env_surface_tension = 0.D0   env_pressure = 0.D0/EOF
mpirun -np 16 -x ESPRESSO_TMPDIR -x ESPRESSO_ROOT pw.x -environ environ.in < LiCoO2.relax.in > LiCoO2.relax.out)
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