Hybrid functional trouble
Posted: Wed Apr 15, 2015 3:53 pm
Hallo all
I have been having some trouble with running hybrid functional(PBE0) calculations with VASP 5.2.11. Specifically if I set the energy cut-off manually (ENCUT=520) or if I change the precession tag to PREC = Accurate VASP crashes with a segmentation fault at the beginning. Also the tag LREAL = Auto also causes a crash.
The calculation will only run if I set PREC = Normal and ENCUT as the default. I have tried starting from a WAVECAR calculated with PBE, but it doesn’t seem to make a difference.
I can’t seem to get the upload attachment to work on this forum. It complains about the extension. Anyway I have writing out the INCAR, KPOINT and POSCAR files below. For POTCAR I used potpaw_PBE pseudo poteintials.
Thanks.
#INCAR
SYSTEM = PBE0test
NPAR = 8
NSIM = 4
LPLANE = .TRUE.
LSCALU = .FALSE.
LREAL = On
ISTART = 0
LHFCALC = .TRUE
NKRED = 2
GGA = PE
ISYM = 3
PRECFOCK = A
ALGO = Damped
ENCUT = 520
PREC = Normal
IBRION = 2
NSW = 100
ISIF = 3
EDIFFG = 1E-3
NELM = 100
EDIFF = 2.86395e-06
ISMEAR = 1
SIGMA = 0.2
#KPOINT
2x2x2
0
Monkhorst
2 2 2
0 0 0
#POSCAR
Generated by cif2cell 1.2.2. Species order: H C O N
8.302009
1.000000000000000 0.000000000000000 0.000000000000000
-0.447531349238845 0.917304651545901 0.000000000000000
-0.019940202952386 -0.129908360313579 1.304162073932566
22 28 12 6
Direct
0.866025403784439 0.039714366179171 0.464017544635767
0.133974596215561 0.960285633820800 0.535982455364000
0.163264299880061 0.560076320920124 0.351746523851740
0.836735700120000 0.439923679080000 0.648253476148000
0.497237070213735 0.535030273319361 0.192387506742465
0.502762929786000 0.464969726681000 0.807612493258000
0.126484051924360 0.918939112752584 0.274654429298719
0.873515948076000 0.081060887247000 0.725345570701000
0.247356112310291 0.341174588963252 0.038630656386863
0.752643887690000 0.658825411037000 0.961369343613100
0.939381650177811 0.858210761997876 0.092406189391151
0.060618349822000 0.141789238002000 0.907593810608800
0.390801723169480 0.130970309705892 0.414843826491814
0.609198276831000 0.869029690294000 0.585156173508000
0.665196698853598 0.271916178850348 0.049983197781748
0.334803301146000 0.728083821150000 0.950016802218300
0.521665654560629 0.078608092448839 0.117403093934049
0.478334345439000 0.921391907551200 0.882596906066000
0.698295756840323 0.078349826024077 0.029966625176053
0.301704243160000 0.921650173975900 0.970033374823900
0.431925259193440 0.576636243103912 0.626924682046184
0.568074740807000 0.423363756896000 0.373075317954000
0.028515657938315 0.306303963022189 0.421490670285739
0.971484342061700 0.693696036978000 0.578509329714000
0.927102010228472 0.384325478977979 0.237140707743805
0.072897989772000 0.615674521022000 0.762859292256000
0.883964663483826 0.139023385873990 0.401324799018001
0.116035336516000 0.860976614126000 0.598675200982000
0.050887291600116 0.428961963241181 0.337348636088243
0.949112708399900 0.571038036759000 0.662651363912000
0.770178130062233 0.096372202582550 0.296042887641546
0.229821869938000 0.903627797417500 0.703957112358000
0.783869149274355 0.215289122240923 0.208994293423308
0.216130850726000 0.784710877759000 0.791005706577000
0.159831195378615 0.353936925238614 0.532840810141813
0.840168804621000 0.646063074761000 0.467159189858000
0.274441144819366 0.286928211608911 0.119359152287777
0.725558855181000 0.713071788391000 0.880640847712000
0.168382972375297 0.109621674315202 0.140904376765222
0.831617027625000 0.890378325685000 0.859095623235000
0.413425777221671 0.396465923859440 0.203384835820424
0.586574222778000 0.603534076141000 0.796615164180000
0.020036765445300 0.984869731158623 0.057141985126383
0.979963234554700 0.015130268841000 0.942858014873600
0.351686374568919 0.167807929075430 0.329671344322231
0.648313625431000 0.832192070925000 0.670328655678000
0.208717558479956 0.052203606143784 0.250462556168336
0.791282441520000 0.947796393856200 0.749537443832000
0.660555522625889 0.160287840711542 0.095393622777021
0.339444477374000 0.839712159288000 0.904606377223000
0.296494541357692 0.504500197714595 0.532394435086715
0.703505458642000 0.495499802285000 0.467605564913000
0.125348501153627 0.246818962634353 0.612797864269651
0.874651498846000 0.753181037366000 0.387202135730000
0.820240846794563 0.545923434401553 0.126101882517257
0.179759153205000 0.454076565598000 0.873898117483000
0.535656930599047 0.852473603521634 0.365308698397730
0.464343069401000 0.147526396478000 0.634691301602000
0.110358960621946 0.626297344005432 0.136830607087169
0.889641039378000 0.373702655995000 0.863169392913000
0.608564561231318 0.831634402805972 0.173476521497286
0.391435438769000 0.168365597194000 0.826523478503000
0.627571820836855 0.913506478406333 0.276867408597016
0.372428179163000 0.086493521594000 0.723132591403000
0.953958386825369 0.527700706202822 0.160239220749804
0.046041613175000 0.472299293797000 0.839760779250000
0.450752386651899 0.335567247984103 0.305111324846089
0.549247613348000 0.664432752016000 0.694888675154000
I have been having some trouble with running hybrid functional(PBE0) calculations with VASP 5.2.11. Specifically if I set the energy cut-off manually (ENCUT=520) or if I change the precession tag to PREC = Accurate VASP crashes with a segmentation fault at the beginning. Also the tag LREAL = Auto also causes a crash.
The calculation will only run if I set PREC = Normal and ENCUT as the default. I have tried starting from a WAVECAR calculated with PBE, but it doesn’t seem to make a difference.
I can’t seem to get the upload attachment to work on this forum. It complains about the extension. Anyway I have writing out the INCAR, KPOINT and POSCAR files below. For POTCAR I used potpaw_PBE pseudo poteintials.
Thanks.
#INCAR
SYSTEM = PBE0test
NPAR = 8
NSIM = 4
LPLANE = .TRUE.
LSCALU = .FALSE.
LREAL = On
ISTART = 0
LHFCALC = .TRUE
NKRED = 2
GGA = PE
ISYM = 3
PRECFOCK = A
ALGO = Damped
ENCUT = 520
PREC = Normal
IBRION = 2
NSW = 100
ISIF = 3
EDIFFG = 1E-3
NELM = 100
EDIFF = 2.86395e-06
ISMEAR = 1
SIGMA = 0.2
#KPOINT
2x2x2
0
Monkhorst
2 2 2
0 0 0
#POSCAR
Generated by cif2cell 1.2.2. Species order: H C O N
8.302009
1.000000000000000 0.000000000000000 0.000000000000000
-0.447531349238845 0.917304651545901 0.000000000000000
-0.019940202952386 -0.129908360313579 1.304162073932566
22 28 12 6
Direct
0.866025403784439 0.039714366179171 0.464017544635767
0.133974596215561 0.960285633820800 0.535982455364000
0.163264299880061 0.560076320920124 0.351746523851740
0.836735700120000 0.439923679080000 0.648253476148000
0.497237070213735 0.535030273319361 0.192387506742465
0.502762929786000 0.464969726681000 0.807612493258000
0.126484051924360 0.918939112752584 0.274654429298719
0.873515948076000 0.081060887247000 0.725345570701000
0.247356112310291 0.341174588963252 0.038630656386863
0.752643887690000 0.658825411037000 0.961369343613100
0.939381650177811 0.858210761997876 0.092406189391151
0.060618349822000 0.141789238002000 0.907593810608800
0.390801723169480 0.130970309705892 0.414843826491814
0.609198276831000 0.869029690294000 0.585156173508000
0.665196698853598 0.271916178850348 0.049983197781748
0.334803301146000 0.728083821150000 0.950016802218300
0.521665654560629 0.078608092448839 0.117403093934049
0.478334345439000 0.921391907551200 0.882596906066000
0.698295756840323 0.078349826024077 0.029966625176053
0.301704243160000 0.921650173975900 0.970033374823900
0.431925259193440 0.576636243103912 0.626924682046184
0.568074740807000 0.423363756896000 0.373075317954000
0.028515657938315 0.306303963022189 0.421490670285739
0.971484342061700 0.693696036978000 0.578509329714000
0.927102010228472 0.384325478977979 0.237140707743805
0.072897989772000 0.615674521022000 0.762859292256000
0.883964663483826 0.139023385873990 0.401324799018001
0.116035336516000 0.860976614126000 0.598675200982000
0.050887291600116 0.428961963241181 0.337348636088243
0.949112708399900 0.571038036759000 0.662651363912000
0.770178130062233 0.096372202582550 0.296042887641546
0.229821869938000 0.903627797417500 0.703957112358000
0.783869149274355 0.215289122240923 0.208994293423308
0.216130850726000 0.784710877759000 0.791005706577000
0.159831195378615 0.353936925238614 0.532840810141813
0.840168804621000 0.646063074761000 0.467159189858000
0.274441144819366 0.286928211608911 0.119359152287777
0.725558855181000 0.713071788391000 0.880640847712000
0.168382972375297 0.109621674315202 0.140904376765222
0.831617027625000 0.890378325685000 0.859095623235000
0.413425777221671 0.396465923859440 0.203384835820424
0.586574222778000 0.603534076141000 0.796615164180000
0.020036765445300 0.984869731158623 0.057141985126383
0.979963234554700 0.015130268841000 0.942858014873600
0.351686374568919 0.167807929075430 0.329671344322231
0.648313625431000 0.832192070925000 0.670328655678000
0.208717558479956 0.052203606143784 0.250462556168336
0.791282441520000 0.947796393856200 0.749537443832000
0.660555522625889 0.160287840711542 0.095393622777021
0.339444477374000 0.839712159288000 0.904606377223000
0.296494541357692 0.504500197714595 0.532394435086715
0.703505458642000 0.495499802285000 0.467605564913000
0.125348501153627 0.246818962634353 0.612797864269651
0.874651498846000 0.753181037366000 0.387202135730000
0.820240846794563 0.545923434401553 0.126101882517257
0.179759153205000 0.454076565598000 0.873898117483000
0.535656930599047 0.852473603521634 0.365308698397730
0.464343069401000 0.147526396478000 0.634691301602000
0.110358960621946 0.626297344005432 0.136830607087169
0.889641039378000 0.373702655995000 0.863169392913000
0.608564561231318 0.831634402805972 0.173476521497286
0.391435438769000 0.168365597194000 0.826523478503000
0.627571820836855 0.913506478406333 0.276867408597016
0.372428179163000 0.086493521594000 0.723132591403000
0.953958386825369 0.527700706202822 0.160239220749804
0.046041613175000 0.472299293797000 0.839760779250000
0.450752386651899 0.335567247984103 0.305111324846089
0.549247613348000 0.664432752016000 0.694888675154000
