[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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